(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride

C105H93Cl4N17O10S12 — CID 160871199

About (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride (PubChem CID 160871199) has the molecular formula C105H93Cl4N17O10S12 and a molecular weight of 2279.62 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride.

Molecular Properties

• Compound Name: (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride
• PubChem CID: 160871199
• Molecular Formula: C105H93Cl4N17O10S12
• Molecular Weight: 2279.62 g/mol
• Exact Mass: 2275.27
• IUPAC Name: (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride
• SMILES: CCN1C(=O)/C(=C2\Sc3cc(C)ccc3N2C)SC1=Nc1ccccn1.CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc([N+](=O)[O-])o1.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1ccccn1.[Cl-].[Cl-]
• InChI: InChI=1S/C24H21ClN3OS3.C22H18ClN4O4S3.C21H19N3O3S2.C19H18N4OS2.C19H17N3OS2.2ClH/c1-3-28-20(14-19-27(12-13-30-19)15-16-8-5-4-6-9-16)31-22(23(28)29)24-26(2)18-11-7-10-17(25)21(18)32-24;1-3-26-19(11-18-25(8-9-32-18)12-14-5-7-17(31-14)27(29)30)34-20(21(26)28)22-24(2)15-6-4-13(23)10-16(15)33-22;1-13-7-8-15-16(10-13)28-21(23(15)2)19-20(26)24(12-18(25)27-3)17(29-19)11-14-6-4-5-9-22-14;1-4-23-17(24)16(26-19(23)21-15-7-5-6-10-20-15)18-22(3)13-9-8-12(2)11-14(13)25-18;1-3-22-17(23)16(25-19(22)20-13-9-5-4-6-10-13)18-21(2)14-11-7-8-12-15(14)24-18;;/h4-14H,3,15H2,1-2H3;4-11H,3,12H2,1-2H3;4-11H,12H2,1-3H3;5-11H,4H2,1-3H3;4-12H,3H2,1-2H3;2*1H/q2*+1;;;;;/p-2/b24-22+;22-20+;17-11-,21-19+;18-16+,21-19?;18-16+,20-19-
• InChIKey: RTQGMGRXQCZULU-ZJZAWSOCSA-L
• XLogP: 12.73
• TPSA: 263.66 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2279.62
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride?

The IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride (CID 160871199) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride.

What is the SMILES notation for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride?

The canonical SMILES for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride is CCN1C(=O)/C(=C2\Sc3cc(C)ccc3N2C)SC1=Nc1ccccn1.CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc([N+](=O)[O-])o1.COC(=O)Cn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1ccccn1.[Cl-].[Cl-].

What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride?

The InChIKey is RTQGMGRXQCZULU-ZJZAWSOCSA-L. The full InChI is InChI=1S/C24H21ClN3OS3.C22H18ClN4O4S3.C21H19N3O3S2.C19H18N4OS2.C19H17N3OS2.2ClH/c1-3-28-20(14-19-27(12-13-30-19)15-16-8-5-4-6-9-16)31-22(23(28)29)24-26(2)18-11-7-10-17(25)21(18)32-24;1-3-26-19(11-18-25(8-9-32-18)12-14-5-7-17(31-14)27(29)30)34-20(21(26)28)22-24(2)15-6-4-13(23)10-16(15)33-22;1-13-7-8-15-16(10-13)28-21(23(15)2)19-20(26)24(12-18(25)27-3)17(29-19)11-14-6-4-5-9-22-14;1-4-23-17(24)16(26-19(23)21-15-7-5-6-10-20-15)18-22(3)13-9-8-12(2)11-14(13)25-18;1-3-22-17(23)16(25-19(22)20-13-9-5-4-6-10-13)18-21(2)14-11-7-8-12-15(14)24-18;;/h4-14H,3,15H2,1-2H3;4-11H,3,12H2,1-2H3;4-11H,12H2,1-3H3;5-11H,4H2,1-3H3;4-12H,3H2,1-2H3;2*1H/q2*+1;;;;;/p-2/b24-22+;22-20+;17-11-,21-19+;18-16+,21-19?;18-16+,20-19-;;.

What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride?

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride has a molecular weight of 2279.62 g/mol, XLogP of 12.73, 16 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-(7-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-[(5-nitrofuran-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;dichloride is sourced from PubChem (CID 160871199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).