(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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride

C87H76Cl3F3N12O4S10 — CID 159229869

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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride
SMILESCCN1C(=O)/C(=C2\Sc3c(F)cccc3N2C)S/C1=N\c1ccccc1.CCN1C(=O)/C(=C2\Sc3ccc(F)cc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1F.[Cl-].[Cl-]
InChIInChI=1S/C25H24N3OS3.C24H20ClFN3OS3.2C19H16FN3OS2.2ClH/c1-4-28-22(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;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24;1-3-23-17(24)16(26-19(23)21-12-8-5-4-6-9-12)18-22(2)14-11-7-10-13(20)15(14)25-18;1-3-23-17(24)16(26-19(23)21-13-7-5-4-6-8-13)18-22(2)14-11-12(20)9-10-15(14)25-18;;/h5-15H,4,16H2,1-3H3;4-13H,3,14H2,1-2H3;2*4-11H,3H2,1-2H3;2*1H/q2*+1;;;;/p-2/b25-23+;24-22+;2*18-16+,21-19-;;
InChIKeyTVKFTXJEKUVHFO-XLTFVJKASA-L
MW1837.67 g/mol
LogP11.68
Rot. Bonds12

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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride

(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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride (PubChem CID 159229869) has the molecular formula C87H76Cl3F3N12O4S10 and a molecular weight of 1837.67 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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride.

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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride
PubChem CID159229869
Molecular FormulaC87H76Cl3F3N12O4S10
Molecular Weight1837.67 g/mol
Exact Mass1834.23
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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride
SMILESCCN1C(=O)/C(=C2\Sc3c(F)cccc3N2C)S/C1=N\c1ccccc1.CCN1C(=O)/C(=C2\Sc3ccc(F)cc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1F.[Cl-].[Cl-]
InChIInChI=1S/C25H24N3OS3.C24H20ClFN3OS3.2C19H16FN3OS2.2ClH/c1-4-28-22(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;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24;1-3-23-17(24)16(26-19(23)21-12-8-5-4-6-9-12)18-22(2)14-11-7-10-13(20)15(14)25-18;1-3-23-17(24)16(26-19(23)21-13-7-5-4-6-8-13)18-22(2)14-11-12(20)9-10-15(14)25-18;;/h5-15H,4,16H2,1-3H3;4-13H,3,14H2,1-2H3;2*4-11H,3H2,1-2H3;2*1H/q2*+1;;;;/p-2/b25-23+;24-22+;2*18-16+,21-19-;;
InChIKeyTVKFTXJEKUVHFO-XLTFVJKASA-L
XLogP11.68
TPSA130.06 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.67
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride?
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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride (CID 159229869) 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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride.
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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride?
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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride is CCN1C(=O)/C(=C2\Sc3c(F)cccc3N2C)S/C1=N\c1ccccc1.CCN1C(=O)/C(=C2\Sc3ccc(F)cc3N2C)S/C1=N\c1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1F.[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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride?
The InChIKey is TVKFTXJEKUVHFO-XLTFVJKASA-L. The full InChI is InChI=1S/C25H24N3OS3.C24H20ClFN3OS3.2C19H16FN3OS2.2ClH/c1-4-28-22(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;1-3-29-21(13-20-28(10-11-31-20)14-15-6-4-5-7-17(15)26)33-22(23(29)30)24-27(2)18-9-8-16(25)12-19(18)32-24;1-3-23-17(24)16(26-19(23)21-12-8-5-4-6-9-12)18-22(2)14-11-7-10-13(20)15(14)25-18;1-3-23-17(24)16(26-19(23)21-13-7-5-4-6-8-13)18-22(2)14-11-12(20)9-10-15(14)25-18;;/h5-15H,4,16H2,1-3H3;4-13H,3,14H2,1-2H3;2*4-11H,3H2,1-2H3;2*1H/q2*+1;;;;/p-2/b25-23+;24-22+;2*18-16+,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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride?
(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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride has a molecular weight of 1837.67 g/mol, XLogP of 11.68, 12 rotatable bonds, 0 hydrogen bond donors, and 22 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)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;(5E)-3-ethyl-5-(7-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-1,3-thiazolidin-4-one;dichloride is sourced from PubChem (CID 159229869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).