2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C111H93N17O48S24 — CID 91280402

IUPAC2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(/C=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C1\Oc2cc3c(cc2N1CS(=O)(=O)O)OCO3.CCN1/C(=C\C=c2/s/c(=C3/C(=O)N(CS(=O)(=O)O)C(=S)N3C)n(CS(=O)(=O)O)c2=O)Sc2ccccc21.CCN1C(=S)N(CC(=O)O)C(=O)/C1=c1/s/c(=C\C=C2\Sc3ccccc3N2CS(=O)(=O)O)c(=O)n1CC(=O)O.O=C(O)CN1C(=O)/C(=c2/s/c(=C\C=C3\SC=C(c4ccccc4)N3CS(=O)(=O)O)c(=O)n2CS(=O)(=O)O)SC1=S.O=C(O)CN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)O)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C26H19N3O9S5.C22H20N4O9S4.C22H17N3O12S4.C21H17N3O10S6.C20H20N4O8S5/c30-20(31)11-27-23(34)18(41-25(27)22-24(35)28(12-21(32)33)26(39)42-22)8-9-19-29(13-43(36,37)38)16-10-15(6-7-17(16)40-19)14-4-2-1-3-5-14;1-2-23-18(20(32)25(22(23)36)10-17(29)30)21-24(9-16(27)28)19(31)14(38-21)7-8-15-26(11-39(33,34)35)12-5-3-4-6-13(12)37-15;1-9(20-25(7-41(32,33)34)10-3-12-13(36-8-35-12)4-11(10)37-20)2-14-18(30)23(5-15(26)27)21(39-14)17-19(31)24(6-16(28)29)22(38)40-17;25-16(26)8-22-19(28)17(38-21(22)35)20-24(11-40(32,33)34)18(27)14(37-20)6-7-15-23(10-39(29,30)31)13(9-36-15)12-4-2-1-3-5-12;1-3-22-12-6-4-5-7-13(12)34-15(22)9-8-14-17(25)23(10-36(27,28)29)19(35-14)16-18(26)24(11-37(30,31)32)20(33)21(16)2/h1-10H,11-13H2,(H,30,31)(H,32,33)(H,36,37,38);3-8H,2,9-11H2,1H3,(H,27,28)(H,29,30)(H,33,34,35);2-4H,5-8H2,1H3,(H,26,27)(H,28,29)(H,32,33,34);1-7,9H,8,10-11H2,(H,25,26)(H,29,30,31)(H,32,33,34);4-9H,3,10-11H2,1-2H3,(H,27,28,29)(H,30,31,32)/b18-8-,19-9+,25-22-;14-7-,15-8+,21-18-;14-2+,20-9+,21-17-;14-6-,15-7+,20-17-;14-8-,15-9+,19-16-
InChIKeyBAUCWQSVRYUXGT-LVTQOVFISA-N
MW3202.64 g/mol
LogP1.39
Rot. Bonds37

About 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 91280402) has the molecular formula C111H93N17O48S24 and a molecular weight of 3202.64 g/mol. Its IUPAC name is 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID91280402
Molecular FormulaC111H93N17O48S24
Molecular Weight3202.64 g/mol
Exact Mass3198.87
IUPAC Name2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(/C=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C1\Oc2cc3c(cc2N1CS(=O)(=O)O)OCO3.CCN1/C(=C\C=c2/s/c(=C3/C(=O)N(CS(=O)(=O)O)C(=S)N3C)n(CS(=O)(=O)O)c2=O)Sc2ccccc21.CCN1C(=S)N(CC(=O)O)C(=O)/C1=c1/s/c(=C\C=C2\Sc3ccccc3N2CS(=O)(=O)O)c(=O)n1CC(=O)O.O=C(O)CN1C(=O)/C(=c2/s/c(=C\C=C3\SC=C(c4ccccc4)N3CS(=O)(=O)O)c(=O)n2CS(=O)(=O)O)SC1=S.O=C(O)CN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)O)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C26H19N3O9S5.C22H20N4O9S4.C22H17N3O12S4.C21H17N3O10S6.C20H20N4O8S5/c30-20(31)11-27-23(34)18(41-25(27)22-24(35)28(12-21(32)33)26(39)42-22)8-9-19-29(13-43(36,37)38)16-10-15(6-7-17(16)40-19)14-4-2-1-3-5-14;1-2-23-18(20(32)25(22(23)36)10-17(29)30)21-24(9-16(27)28)19(31)14(38-21)7-8-15-26(11-39(33,34)35)12-5-3-4-6-13(12)37-15;1-9(20-25(7-41(32,33)34)10-3-12-13(36-8-35-12)4-11(10)37-20)2-14-18(30)23(5-15(26)27)21(39-14)17-19(31)24(6-16(28)29)22(38)40-17;25-16(26)8-22-19(28)17(38-21(22)35)20-24(11-40(32,33)34)18(27)14(37-20)6-7-15-23(10-39(29,30)31)13(9-36-15)12-4-2-1-3-5-12;1-3-22-12-6-4-5-7-13(12)34-15(22)9-8-14-17(25)23(10-36(27,28)29)19(35-14)16-18(26)24(11-37(30,31)32)20(33)21(16)2/h1-10H,11-13H2,(H,30,31)(H,32,33)(H,36,37,38);3-8H,2,9-11H2,1H3,(H,27,28)(H,29,30)(H,33,34,35);2-4H,5-8H2,1H3,(H,26,27)(H,28,29)(H,32,33,34);1-7,9H,8,10-11H2,(H,25,26)(H,29,30,31)(H,32,33,34);4-9H,3,10-11H2,1-2H3,(H,27,28,29)(H,30,31,32)/b18-8-,19-9+,25-22-;14-7-,15-8+,21-18-;14-2+,20-9+,21-17-;14-6-,15-7+,20-17-;14-8-,15-9+,19-16-
InChIKeyBAUCWQSVRYUXGT-LVTQOVFISA-N
XLogP1.39
TPSA903.61 Ų
H-Bond Donors14
H-Bond Acceptors61
Rotatable Bonds37
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003202.64
LogP ≤ 51.39
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 91280402) is 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(/C=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C1\Oc2cc3c(cc2N1CS(=O)(=O)O)OCO3.CCN1/C(=C\C=c2/s/c(=C3/C(=O)N(CS(=O)(=O)O)C(=S)N3C)n(CS(=O)(=O)O)c2=O)Sc2ccccc21.CCN1C(=S)N(CC(=O)O)C(=O)/C1=c1/s/c(=C\C=C2\Sc3ccccc3N2CS(=O)(=O)O)c(=O)n1CC(=O)O.O=C(O)CN1C(=O)/C(=c2/s/c(=C\C=C3\SC=C(c4ccccc4)N3CS(=O)(=O)O)c(=O)n2CS(=O)(=O)O)SC1=S.O=C(O)CN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(-c5ccccc5)cc4N3CS(=O)(=O)O)c(=O)n2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is BAUCWQSVRYUXGT-LVTQOVFISA-N. The full InChI is InChI=1S/C26H19N3O9S5.C22H20N4O9S4.C22H17N3O12S4.C21H17N3O10S6.C20H20N4O8S5/c30-20(31)11-27-23(34)18(41-25(27)22-24(35)28(12-21(32)33)26(39)42-22)8-9-19-29(13-43(36,37)38)16-10-15(6-7-17(16)40-19)14-4-2-1-3-5-14;1-2-23-18(20(32)25(22(23)36)10-17(29)30)21-24(9-16(27)28)19(31)14(38-21)7-8-15-26(11-39(33,34)35)12-5-3-4-6-13(12)37-15;1-9(20-25(7-41(32,33)34)10-3-12-13(36-8-35-12)4-11(10)37-20)2-14-18(30)23(5-15(26)27)21(39-14)17-19(31)24(6-16(28)29)22(38)40-17;25-16(26)8-22-19(28)17(38-21(22)35)20-24(11-40(32,33)34)18(27)14(37-20)6-7-15-23(10-39(29,30)31)13(9-36-15)12-4-2-1-3-5-12;1-3-22-12-6-4-5-7-13(12)34-15(22)9-8-14-17(25)23(10-36(27,28)29)19(35-14)16-18(26)24(11-37(30,31)32)20(33)21(16)2/h1-10H,11-13H2,(H,30,31)(H,32,33)(H,36,37,38);3-8H,2,9-11H2,1H3,(H,27,28)(H,29,30)(H,33,34,35);2-4H,5-8H2,1H3,(H,26,27)(H,28,29)(H,32,33,34);1-7,9H,8,10-11H2,(H,25,26)(H,29,30,31)(H,32,33,34);4-9H,3,10-11H2,1-2H3,(H,27,28,29)(H,30,31,32)/b18-8-,19-9+,25-22-;14-7-,15-8+,21-18-;14-2+,20-9+,21-17-;14-6-,15-7+,20-17-;14-8-,15-9+,19-16-.
What are the key properties of 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 3202.64 g/mol, XLogP of 1.39, 37 rotatable bonds, 14 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-2-[1-(carboxymethyl)-3-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-5-[(2E)-2-[3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[5-phenyl-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[7-(sulfomethyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid;[(2Z,5Z)-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-methyl-5-oxo-2-sulfanylidene-1-(sulfomethyl)imidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-3-yl]methanesulfonic acid;2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-5-[(2E)-2-[4-phenyl-3-(sulfomethyl)-1,3-thiazol-2-ylidene]ethylidene]-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 91280402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).