2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C183H160N24O77S24 — CID 176544672

IUPAC2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESC=C=O.C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.CC(C)C(/C=C1\Sc2cc3c(cc2N1CC(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O.CC(C)C(/C=C1\Sc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O.CC(C)C(/C=c1/s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O)=C1/Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3.COC(=O)CN1/C(=C/C(=c2/s/c(=C3\SC(=S)N(O)C3=O)n(CC(=O)O)c2=O)C(C)C)Sc2cc3c(cc21)OCO3.O=C(O)CN1C(=O)/C(=C(\C=C2/Oc3cc4c(cc3N2CC(=O)O)OCO4)C2CC2)N=C1c1sc(=S)n(O)c1O.O=C(O)CN1C(=O)/C(=C\C(=C2/Sc3cc4c(cc3N2CC(=O)O)OCO4)C2CC2)N=C1c1sc(=S)n(O)c1O.O=C(O)Cn1c(=O)/c(=C\C(Cc2ccccc2)=C2/Oc3cc4c(cc3N2CCCS(=O)(=O)O)OCO4)o/c1=C1\NC(=S)N(O)C1=O
InChIInChI=1S/C28H24N4O12S2.C24H23N3O11S4.C24H23N3O10S5.C24H21N3O9S4.C23H18N4O10S2.C23H18N4O9S3.C23H19N3O9S4.7C2H2O/c33-22(34)13-31-24(35)21(44-27(31)23-25(36)32(37)28(45)29-23)10-16(9-15-5-2-1-3-6-15)26-30(7-4-8-46(38,39)40)17-11-19-20(42-14-41-19)12-18(17)43-26;1-11(2)12(6-17-20(30)26(9-18(28)29)23(40-17)19-21(31)27(32)24(39)41-19)22-25(4-3-5-42(33,34)35)13-7-15-16(37-10-36-15)8-14(13)38-22;1-11(2)12(19-21(30)26(9-18(28)29)23(40-19)20-22(31)27(32)24(38)41-20)6-17-25(4-3-5-42(33,34)35)13-7-14-15(37-10-36-14)8-16(13)39-17;1-10(2)11(19-21(31)26(7-17(28)29)23(39-19)20-22(32)27(33)24(37)40-20)4-16-25(8-18(30)34-3)12-5-13-14(36-9-35-13)6-15(12)38-16;28-16(29)6-25-11-4-13-14(36-8-35-13)5-12(11)37-15(25)3-10(9-1-2-9)18-21(32)26(7-17(30)31)20(24-18)19-22(33)27(34)23(38)39-19;28-16(29)6-25-12-4-13-14(36-8-35-13)5-15(12)38-22(25)10(9-1-2-9)3-11-20(32)26(7-17(30)31)19(24-11)18-21(33)27(34)23(37)39-18;1-9(2)10(3-15-24(6-16(27)28)11-4-12-13(35-8-34-12)5-14(11)37-15)18-20(31)25(7-17(29)30)22(38-18)19-21(32)26(33)23(36)39-19;7*1-2-3/h1-3,5-6,10-12,37H,4,7-9,13-14H2,(H,29,45)(H,33,34)(H,38,39,40);2*6-8,11,32H,3-5,9-10H2,1-2H3,(H,28,29)(H,33,34,35);4-6,10,33H,7-9H2,1-3H3,(H,28,29);2*3-5,9,33-34H,1-2,6-8H2,(H,28,29)(H,30,31);3-5,9,33H,6-8H2,1-2H3,(H,27,28)(H,29,30);7*1H2/b21-10+,26-16-,27-23-;17-6+,22-12+,23-19-;17-6-,19-12-,23-20-;16-4-,19-11-,23-20-;15-3-,18-10-;11-3+,22-10+;15-3-,18-10-,22-19-;;;;;;;
InChIKeyOCDJUMHWTGBSFU-VQENSJOCSA-N
MW4696.99 g/mol
LogP10.31
Rot. Bonds51

About 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 176544672) has the molecular formula C183H160N24O77S24 and a molecular weight of 4696.99 g/mol. Its IUPAC name is 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID176544672
Molecular FormulaC183H160N24O77S24
Molecular Weight4696.99 g/mol
Exact Mass4692.26
IUPAC Name2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESC=C=O.C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.CC(C)C(/C=C1\Sc2cc3c(cc2N1CC(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O.CC(C)C(/C=C1\Sc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O.CC(C)C(/C=c1/s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O)=C1/Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3.COC(=O)CN1/C(=C/C(=c2/s/c(=C3\SC(=S)N(O)C3=O)n(CC(=O)O)c2=O)C(C)C)Sc2cc3c(cc21)OCO3.O=C(O)CN1C(=O)/C(=C(\C=C2/Oc3cc4c(cc3N2CC(=O)O)OCO4)C2CC2)N=C1c1sc(=S)n(O)c1O.O=C(O)CN1C(=O)/C(=C\C(=C2/Sc3cc4c(cc3N2CC(=O)O)OCO4)C2CC2)N=C1c1sc(=S)n(O)c1O.O=C(O)Cn1c(=O)/c(=C\C(Cc2ccccc2)=C2/Oc3cc4c(cc3N2CCCS(=O)(=O)O)OCO4)o/c1=C1\NC(=S)N(O)C1=O
InChIInChI=1S/C28H24N4O12S2.C24H23N3O11S4.C24H23N3O10S5.C24H21N3O9S4.C23H18N4O10S2.C23H18N4O9S3.C23H19N3O9S4.7C2H2O/c33-22(34)13-31-24(35)21(44-27(31)23-25(36)32(37)28(45)29-23)10-16(9-15-5-2-1-3-6-15)26-30(7-4-8-46(38,39)40)17-11-19-20(42-14-41-19)12-18(17)43-26;1-11(2)12(6-17-20(30)26(9-18(28)29)23(40-17)19-21(31)27(32)24(39)41-19)22-25(4-3-5-42(33,34)35)13-7-15-16(37-10-36-15)8-14(13)38-22;1-11(2)12(19-21(30)26(9-18(28)29)23(40-19)20-22(31)27(32)24(38)41-20)6-17-25(4-3-5-42(33,34)35)13-7-14-15(37-10-36-14)8-16(13)39-17;1-10(2)11(19-21(31)26(7-17(28)29)23(39-19)20-22(32)27(33)24(37)40-20)4-16-25(8-18(30)34-3)12-5-13-14(36-9-35-13)6-15(12)38-16;28-16(29)6-25-11-4-13-14(36-8-35-13)5-12(11)37-15(25)3-10(9-1-2-9)18-21(32)26(7-17(30)31)20(24-18)19-22(33)27(34)23(38)39-19;28-16(29)6-25-12-4-13-14(36-8-35-13)5-15(12)38-22(25)10(9-1-2-9)3-11-20(32)26(7-17(30)31)19(24-11)18-21(33)27(34)23(37)39-18;1-9(2)10(3-15-24(6-16(27)28)11-4-12-13(35-8-34-12)5-14(11)37-15)18-20(31)25(7-17(29)30)22(38-18)19-21(32)26(33)23(36)39-19;7*1-2-3/h1-3,5-6,10-12,37H,4,7-9,13-14H2,(H,29,45)(H,33,34)(H,38,39,40);2*6-8,11,32H,3-5,9-10H2,1-2H3,(H,28,29)(H,33,34,35);4-6,10,33H,7-9H2,1-3H3,(H,28,29);2*3-5,9,33-34H,1-2,6-8H2,(H,28,29)(H,30,31);3-5,9,33H,6-8H2,1-2H3,(H,27,28)(H,29,30);7*1H2/b21-10+,26-16-,27-23-;17-6+,22-12+,23-19-;17-6-,19-12-,23-20-;16-4-,19-11-,23-20-;15-3-,18-10-;11-3+,22-10+;15-3-,18-10-,22-19-;;;;;;;
InChIKeyOCDJUMHWTGBSFU-VQENSJOCSA-N
XLogP10.31
TPSA1355.48 Ų
H-Bond Donors23
H-Bond Acceptors101
Rotatable Bonds51
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004696.99
LogP ≤ 510.31
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 10101

Analyze 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 176544672) is 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.C=C=O.CC(C)C(/C=C1\Sc2cc3c(cc2N1CC(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O.CC(C)C(/C=C1\Sc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3)=c1\s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O.CC(C)C(/C=c1/s/c(=C2\SC(=S)N(O)C2=O)n(CC(=O)O)c1=O)=C1/Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3.COC(=O)CN1/C(=C/C(=c2/s/c(=C3\SC(=S)N(O)C3=O)n(CC(=O)O)c2=O)C(C)C)Sc2cc3c(cc21)OCO3.O=C(O)CN1C(=O)/C(=C(\C=C2/Oc3cc4c(cc3N2CC(=O)O)OCO4)C2CC2)N=C1c1sc(=S)n(O)c1O.O=C(O)CN1C(=O)/C(=C\C(=C2/Sc3cc4c(cc3N2CC(=O)O)OCO4)C2CC2)N=C1c1sc(=S)n(O)c1O.O=C(O)Cn1c(=O)/c(=C\C(Cc2ccccc2)=C2/Oc3cc4c(cc3N2CCCS(=O)(=O)O)OCO4)o/c1=C1\NC(=S)N(O)C1=O.
What is the InChIKey of 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OCDJUMHWTGBSFU-VQENSJOCSA-N. The full InChI is InChI=1S/C28H24N4O12S2.C24H23N3O11S4.C24H23N3O10S5.C24H21N3O9S4.C23H18N4O10S2.C23H18N4O9S3.C23H19N3O9S4.7C2H2O/c33-22(34)13-31-24(35)21(44-27(31)23-25(36)32(37)28(45)29-23)10-16(9-15-5-2-1-3-6-15)26-30(7-4-8-46(38,39)40)17-11-19-20(42-14-41-19)12-18(17)43-26;1-11(2)12(6-17-20(30)26(9-18(28)29)23(40-17)19-21(31)27(32)24(39)41-19)22-25(4-3-5-42(33,34)35)13-7-15-16(37-10-36-15)8-14(13)38-22;1-11(2)12(19-21(30)26(9-18(28)29)23(40-19)20-22(31)27(32)24(38)41-20)6-17-25(4-3-5-42(33,34)35)13-7-14-15(37-10-36-14)8-16(13)39-17;1-10(2)11(19-21(31)26(7-17(28)29)23(39-19)20-22(32)27(33)24(37)40-20)4-16-25(8-18(30)34-3)12-5-13-14(36-9-35-13)6-15(12)38-16;28-16(29)6-25-11-4-13-14(36-8-35-13)5-12(11)37-15(25)3-10(9-1-2-9)18-21(32)26(7-17(30)31)20(24-18)19-22(33)27(34)23(38)39-19;28-16(29)6-25-12-4-13-14(36-8-35-13)5-15(12)38-22(25)10(9-1-2-9)3-11-20(32)26(7-17(30)31)19(24-11)18-21(33)27(34)23(37)39-18;1-9(2)10(3-15-24(6-16(27)28)11-4-12-13(35-8-34-12)5-14(11)37-15)18-20(31)25(7-17(29)30)22(38-18)19-21(32)26(33)23(36)39-19;7*1-2-3/h1-3,5-6,10-12,37H,4,7-9,13-14H2,(H,29,45)(H,33,34)(H,38,39,40);2*6-8,11,32H,3-5,9-10H2,1-2H3,(H,28,29)(H,33,34,35);4-6,10,33H,7-9H2,1-3H3,(H,28,29);2*3-5,9,33-34H,1-2,6-8H2,(H,28,29)(H,30,31);3-5,9,33H,6-8H2,1-2H3,(H,27,28)(H,29,30);7*1H2/b21-10+,26-16-,27-23-;17-6+,22-12+,23-19-;17-6-,19-12-,23-20-;16-4-,19-11-,23-20-;15-3-,18-10-;11-3+,22-10+;15-3-,18-10-,22-19-;;;;;;;.
What are the key properties of 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 4696.99 g/mol, XLogP of 10.31, 51 rotatable bonds, 23 hydrogen bond donors, and 101 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-1-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[1-(carboxymethyl)-2-(3,4-dihydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-oxoimidazol-4-ylidene]-2-cyclopropylethylidene]-[1,3]dioxolo[4,5-f][1,3]benzoxazol-7-yl]acetic acid;2-[(6Z)-6-[(2E)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-3-methylbutylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid;ethenone;2-[(2Z,5E)-2-(1-hydroxy-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-oxo-5-[(2Z)-3-phenyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-oxazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-1-[7-(2-methoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-methylbutan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(1Z)-3-methyl-1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-3-methyl-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]butylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 176544672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).