(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride

C121H115Cl5F2N16O8S14 — CID 160622771

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride
SMILESCCc1ccc2c(c1)S/C(=c1/s/c(=C\c3ccccn3)n(CC)c1=O)N2C.CCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1cccc[n+]1Cc1ccsc1C(=O)OC.CCn1c(=O)/c(=C2\Sc3cc(C(C)C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1scc[n+]1Cc1cc(C)on1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C27H28N3OS3.C26H22F2N3O3S3.C25H24N3OS3.C22H20ClN4O2S3.C21H21N3OS2.4ClH/c1-5-30-24(16-23-29(13-14-32-23)17-19-9-7-6-8-10-19)34-25(26(30)31)27-28(4)21-12-11-20(18(2)3)15-22(21)33-27;1-4-31-19(13-16-7-5-6-11-30(16)14-15-10-12-35-21(15)26(33)34-3)36-23(24(31)32)25-29(2)18-9-8-17(27)20(28)22(18)37-25;1-4-28-22(15-21-27(12-13-30-21)16-18-8-6-5-7-9-18)32-23(24(28)29)25-26(3)19-11-10-17(2)14-20(19)31-25;1-4-27-19(11-18-26(7-8-30-18)12-15-9-13(2)29-24-15)32-20(21(27)28)22-25(3)16-10-14(23)5-6-17(16)31-22;1-4-14-9-10-16-17(12-14)26-21(23(16)3)19-20(25)24(5-2)18(27-19)13-15-8-6-7-11-22-15;;;;/h6-16,18H,5,17H2,1-4H3;5-13H,4,14H2,1-3H3;5-15H,4,16H2,1-3H3;5-11H,4,12H2,1-3H3;6-13H,4-5H2,1-3H3;4*1H/q4*+1;;;;;/p-4/b27-25+;2*25-23+;22-20+;18-13-,21-19+;;;;
InChIKeyYTXYLMOHKFFFOB-VRFFKKPBSA-J
MW2585.55 g/mol
LogP6.34
Rot. Bonds21

About (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride (PubChem CID 160622771) has the molecular formula C121H115Cl5F2N16O8S14 and a molecular weight of 2585.55 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride.

Molecular Properties

Compound Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride
PubChem CID160622771
Molecular FormulaC121H115Cl5F2N16O8S14
Molecular Weight2585.55 g/mol
Exact Mass2580.36
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride
SMILESCCc1ccc2c(c1)S/C(=c1/s/c(=C\c3ccccn3)n(CC)c1=O)N2C.CCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1cccc[n+]1Cc1ccsc1C(=O)OC.CCn1c(=O)/c(=C2\Sc3cc(C(C)C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1scc[n+]1Cc1cc(C)on1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C27H28N3OS3.C26H22F2N3O3S3.C25H24N3OS3.C22H20ClN4O2S3.C21H21N3OS2.4ClH/c1-5-30-24(16-23-29(13-14-32-23)17-19-9-7-6-8-10-19)34-25(26(30)31)27-28(4)21-12-11-20(18(2)3)15-22(21)33-27;1-4-31-19(13-16-7-5-6-11-30(16)14-15-10-12-35-21(15)26(33)34-3)36-23(24(31)32)25-29(2)18-9-8-17(27)20(28)22(18)37-25;1-4-28-22(15-21-27(12-13-30-21)16-18-8-6-5-7-9-18)32-23(24(28)29)25-26(3)19-11-10-17(2)14-20(19)31-25;1-4-27-19(11-18-26(7-8-30-18)12-15-9-13(2)29-24-15)32-20(21(27)28)22-25(3)16-10-14(23)5-6-17(16)31-22;1-4-14-9-10-16-17(12-14)26-21(23(16)3)19-20(25)24(5-2)18(27-19)13-15-8-6-7-11-22-15;;;;/h6-16,18H,5,17H2,1-4H3;5-13H,4,14H2,1-3H3;5-15H,4,16H2,1-3H3;5-11H,4,12H2,1-3H3;6-13H,4-5H2,1-3H3;4*1H/q4*+1;;;;;/p-4/b27-25+;2*25-23+;22-20+;18-13-,21-19+;;;;
InChIKeyYTXYLMOHKFFFOB-VRFFKKPBSA-J
XLogP6.34
TPSA206.94 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002585.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride?
The IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride (CID 160622771) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride.
What is the SMILES notation for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride?
The canonical SMILES for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride is CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3ccccn3)n(CC)c1=O)N2C.CCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1cccc[n+]1Cc1ccsc1C(=O)OC.CCn1c(=O)/c(=C2\Sc3cc(C(C)C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1scc[n+]1Cc1cc(C)on1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride?
The InChIKey is YTXYLMOHKFFFOB-VRFFKKPBSA-J. The full InChI is InChI=1S/C27H28N3OS3.C26H22F2N3O3S3.C25H24N3OS3.C22H20ClN4O2S3.C21H21N3OS2.4ClH/c1-5-30-24(16-23-29(13-14-32-23)17-19-9-7-6-8-10-19)34-25(26(30)31)27-28(4)21-12-11-20(18(2)3)15-22(21)33-27;1-4-31-19(13-16-7-5-6-11-30(16)14-15-10-12-35-21(15)26(33)34-3)36-23(24(31)32)25-29(2)18-9-8-17(27)20(28)22(18)37-25;1-4-28-22(15-21-27(12-13-30-21)16-18-8-6-5-7-9-18)32-23(24(28)29)25-26(3)19-11-10-17(2)14-20(19)31-25;1-4-27-19(11-18-26(7-8-30-18)12-15-9-13(2)29-24-15)32-20(21(27)28)22-25(3)16-10-14(23)5-6-17(16)31-22;1-4-14-9-10-16-17(12-14)26-21(23(16)3)19-20(25)24(5-2)18(27-19)13-15-8-6-7-11-22-15;;;;/h6-16,18H,5,17H2,1-4H3;5-13H,4,14H2,1-3H3;5-15H,4,16H2,1-3H3;5-11H,4,12H2,1-3H3;6-13H,4-5H2,1-3H3;4*1H/q4*+1;;;;;/p-4/b27-25+;2*25-23+;22-20+;18-13-,21-19+;;;;.
What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride?
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride has a molecular weight of 2585.55 g/mol, XLogP of 6.34, 21 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;(2Z,5E)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one;methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]methyl]thiophene-2-carboxylate;tetrachloride is sourced from PubChem (CID 160622771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).