(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride

C110H97Cl5F5N15O7S12 — CID 158060887

About (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride (PubChem CID 158060887) has the molecular formula C110H97Cl5F5N15O7S12 and a molecular weight of 2398.14 g/mol. Its IUPAC name is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride.

Molecular Properties

• Compound Name: (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride
• PubChem CID: 158060887
• Molecular Formula: C110H97Cl5F5N15O7S12
• Molecular Weight: 2398.14 g/mol
• Exact Mass: 2393.27
• IUPAC Name: (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride
• SMILES: CCN1C(=O)/C(=C2\Sc3cc(C)ccc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CC.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(F)c1.COC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccccn1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C25H20ClF3N3OS3.C24H20ClFN3OS3.C21H21FN3OS2.C20H17N3O3S2.C20H19N3OS2.3ClH/c1-3-32-21(36-22(23(32)33)24-30(2)18-9-8-17(26)12-19(18)35-24)13-20-31(10-11-34-20)14-15-4-6-16(7-5-15)25(27,28)29;1-3-29-21(13-20-28(9-10-31-20)14-15-5-4-6-17(26)11-15)33-22(23(29)30)24-27(2)18-8-7-16(25)12-19(18)32-24;1-4-24-12-7-6-9-14(24)13-17-25(5-2)20(26)19(27-17)21-23(3)16-11-8-10-15(22)18(16)28-21;1-22-14-8-3-4-9-15(14)27-20(22)18-19(25)23(12-17(24)26-2)16(28-18)11-13-7-5-6-10-21-13;1-4-23-18(24)17(26-20(23)21-14-8-6-5-7-9-14)19-22(3)15-11-10-13(2)12-16(15)25-19;;;/h4-13H,3,14H2,1-2H3;4-13H,3,14H2,1-2H3;6-13H,4-5H2,1-3H3;3-11H,12H2,1-2H3;5-12H,4H2,1-3H3;3*1H/q3*+1;;;;;/p-3/b2*24-22+;21-19+;16-11-,20-18+;19-17+,21-20-
• InChIKey: YCVICAMLEGQLPA-ITXSALKXSA-K
• XLogP: 9.52
• TPSA: 187.70 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2398.14
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?

The IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride (CID 158060887) is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride.

What is the SMILES notation for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?

The canonical SMILES for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride is CCN1C(=O)/C(=C2\Sc3cc(C)ccc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CC.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cccc(F)c1.COC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccccn1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?

The InChIKey is YCVICAMLEGQLPA-ITXSALKXSA-K. The full InChI is InChI=1S/C25H20ClF3N3OS3.C24H20ClFN3OS3.C21H21FN3OS2.C20H17N3O3S2.C20H19N3OS2.3ClH/c1-3-32-21(36-22(23(32)33)24-30(2)18-9-8-17(26)12-19(18)35-24)13-20-31(10-11-34-20)14-15-4-6-16(7-5-15)25(27,28)29;1-3-29-21(13-20-28(9-10-31-20)14-15-5-4-6-17(26)11-15)33-22(23(29)30)24-27(2)18-8-7-16(25)12-19(18)32-24;1-4-24-12-7-6-9-14(24)13-17-25(5-2)20(26)19(27-17)21-23(3)16-11-8-10-15(22)18(16)28-21;1-22-14-8-3-4-9-15(14)27-20(22)18-19(25)23(12-17(24)26-2)16(28-18)11-13-7-5-6-10-21-13;1-4-23-18(24)17(26-20(23)21-14-8-6-5-7-9-14)19-22(3)15-11-10-13(2)12-16(15)25-19;;;/h4-13H,3,14H2,1-2H3;4-13H,3,14H2,1-2H3;6-13H,4-5H2,1-3H3;3-11H,12H2,1-2H3;5-12H,4H2,1-3H3;3*1H/q3*+1;;;;;/p-3/b2*24-22+;21-19+;16-11-,20-18+;19-17+,21-20-;;;.

What are the key properties of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride?

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride has a molecular weight of 2398.14 g/mol, XLogP of 9.52, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(3-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[[4-(trifluoromethyl)phenyl]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-phenylimino-1,3-thiazolidin-4-one;(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;methyl 2-[(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate;trichloride is sourced from PubChem (CID 158060887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).