(2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride

C129H114BrCl8F3N18O11S19 — CID 159653099

IUPAC(2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride
SMILESCCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1scc[n+]1C.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1CC.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1C(C)C(=O)c1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1Br.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1C(=O)OC.CN1/C(=c2\s/c(=C\c3ccncc3)n(CC(=O)O)c2=O)Sc2cccc(F)c21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H23ClN3O2S3.C24H21ClN3O3S4.C22H18BrClN3OS4.C20H22N3OS3.C19H14FN3O3S2.C18H16F2N3OS3.5ClH/c1-4-29-22(15-21-30(12-13-33-21)16(2)23(31)17-8-6-5-7-9-17)35-24(25(29)32)26-28(3)19-11-10-18(27)14-20(19)34-26;1-4-28-19(12-18-27(8-10-32-18)13-14-7-9-33-20(14)24(30)31-3)35-21(22(28)29)23-26(2)16-6-5-15(25)11-17(16)34-23;1-3-27-18(11-17-26(7-9-29-17)12-13-6-8-30-20(13)23)32-19(21(27)28)22-25(2)15-5-4-14(24)10-16(15)31-22;1-5-22-9-10-25-16(22)12-17-23(6-2)19(24)18(27-17)20-21(4)14-8-7-13(3)11-15(14)26-20;1-22-16-12(20)3-2-4-13(16)27-19(22)17-18(26)23(10-15(24)25)14(28-17)9-11-5-7-21-8-6-11;1-4-23-13(9-12-21(2)7-8-25-12)26-16(17(23)24)18-22(3)11-6-5-10(19)14(20)15(11)27-18;;;;;/h5-16H,4H2,1-3H3;5-12H,4,13H2,1-3H3;4-11H,3,12H2,1-2H3;7-12H,5-6H2,1-4H3;2-9H,10H2,1H3,(H,24,25);5-9H,4H2,1-3H3;5*1H/q4*+1;;+1;;;;;/p-5/b26-24+;23-21+;22-19+;20-18+;14-9-,19-17+;18-16+;;;;;
InChIKeySPESTPRMHJSPQA-OEYGUPEOSA-I
MW3122.24 g/mol
LogP5.08
Rot. Bonds22

About (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride

(2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride (PubChem CID 159653099) has the molecular formula C129H114BrCl8F3N18O11S19 and a molecular weight of 3122.24 g/mol. Its IUPAC name is (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride.

Molecular Properties

Compound Name(2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride
PubChem CID159653099
Molecular FormulaC129H114BrCl8F3N18O11S19
Molecular Weight3122.24 g/mol
Exact Mass3114.03
IUPAC Name(2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride
SMILESCCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1scc[n+]1C.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1CC.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1C(C)C(=O)c1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1Br.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1C(=O)OC.CN1/C(=c2\s/c(=C\c3ccncc3)n(CC(=O)O)c2=O)Sc2cccc(F)c21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H23ClN3O2S3.C24H21ClN3O3S4.C22H18BrClN3OS4.C20H22N3OS3.C19H14FN3O3S2.C18H16F2N3OS3.5ClH/c1-4-29-22(15-21-30(12-13-33-21)16(2)23(31)17-8-6-5-7-9-17)35-24(25(29)32)26-28(3)19-11-10-18(27)14-20(19)34-26;1-4-28-19(12-18-27(8-10-32-18)13-14-7-9-33-20(14)24(30)31-3)35-21(22(28)29)23-26(2)16-6-5-15(25)11-17(16)34-23;1-3-27-18(11-17-26(7-9-29-17)12-13-6-8-30-20(13)23)32-19(21(27)28)22-25(2)15-5-4-14(24)10-16(15)31-22;1-5-22-9-10-25-16(22)12-17-23(6-2)19(24)18(27-17)20-21(4)14-8-7-13(3)11-15(14)26-20;1-22-16-12(20)3-2-4-13(16)27-19(22)17-18(26)23(10-15(24)25)14(28-17)9-11-5-7-21-8-6-11;1-4-23-13(9-12-21(2)7-8-25-12)26-16(17(23)24)18-22(3)11-6-5-10(19)14(20)15(11)27-18;;;;;/h5-16H,4H2,1-3H3;5-12H,4,13H2,1-3H3;4-11H,3,12H2,1-2H3;7-12H,5-6H2,1-4H3;2-9H,10H2,1H3,(H,24,25);5-9H,4H2,1-3H3;5*1H/q4*+1;;+1;;;;;/p-5/b26-24+;23-21+;22-19+;20-18+;14-9-,19-17+;18-16+;;;;;
InChIKeySPESTPRMHJSPQA-OEYGUPEOSA-I
XLogP5.08
TPSA264.40 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds22
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003122.24
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride?
The IUPAC name of (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride (CID 159653099) is (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride.
What is the SMILES notation for (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride?
The canonical SMILES for (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride is CCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1scc[n+]1C.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1CC.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1C(C)C(=O)c1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1Br.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1C(=O)OC.CN1/C(=c2\s/c(=C\c3ccncc3)n(CC(=O)O)c2=O)Sc2cccc(F)c21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride?
The InChIKey is SPESTPRMHJSPQA-OEYGUPEOSA-I. The full InChI is InChI=1S/C26H23ClN3O2S3.C24H21ClN3O3S4.C22H18BrClN3OS4.C20H22N3OS3.C19H14FN3O3S2.C18H16F2N3OS3.5ClH/c1-4-29-22(15-21-30(12-13-33-21)16(2)23(31)17-8-6-5-7-9-17)35-24(25(29)32)26-28(3)19-11-10-18(27)14-20(19)34-26;1-4-28-19(12-18-27(8-10-32-18)13-14-7-9-33-20(14)24(30)31-3)35-21(22(28)29)23-26(2)16-6-5-15(25)11-17(16)34-23;1-3-27-18(11-17-26(7-9-29-17)12-13-6-8-30-20(13)23)32-19(21(27)28)22-25(2)15-5-4-14(24)10-16(15)31-22;1-5-22-9-10-25-16(22)12-17-23(6-2)19(24)18(27-17)20-21(4)14-8-7-13(3)11-15(14)26-20;1-22-16-12(20)3-2-4-13(16)27-19(22)17-18(26)23(10-15(24)25)14(28-17)9-11-5-7-21-8-6-11;1-4-23-13(9-12-21(2)7-8-25-12)26-16(17(23)24)18-22(3)11-6-5-10(19)14(20)15(11)27-18;;;;;/h5-16H,4H2,1-3H3;5-12H,4,13H2,1-3H3;4-11H,3,12H2,1-2H3;7-12H,5-6H2,1-4H3;2-9H,10H2,1H3,(H,24,25);5-9H,4H2,1-3H3;5*1H/q4*+1;;+1;;;;;/p-5/b26-24+;23-21+;22-19+;20-18+;14-9-,19-17+;18-16+;;;;;.
What are the key properties of (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride?
(2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride has a molecular weight of 3122.24 g/mol, XLogP of 5.08, 22 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;2-[(2Z,5E)-5-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid;methyl 3-[[2-[(Z)-[(5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate;pentachloride is sourced from PubChem (CID 159653099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).