(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one

C24H18ClN3O2S2 — CID 3094698

About (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 3094698) has the molecular formula C24H18ClN3O2S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 3094698
• Molecular Formula: C24H18ClN3O2S2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.05
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3ccccc3)C1=O)S2
• InChI: InChI=1S/C24H18ClN3O2S2/c1-27-19-14-18(30-2)12-13-20(19)31-23(27)21-22(29)28(17-6-4-3-5-7-17)24(32-21)26-16-10-8-15(25)9-11-16/h3-14H,1-2H3/b23-21-,26-24-
• InChIKey: LYPZCEHLPNBMEE-NPGCFZLRSA-N
• XLogP: 6.53
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (CID 3094698) is (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3ccccc3)C1=O)S2.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is LYPZCEHLPNBMEE-NPGCFZLRSA-N. The full InChI is InChI=1S/C24H18ClN3O2S2/c1-27-19-14-18(30-2)12-13-20(19)31-23(27)21-22(29)28(17-6-4-3-5-7-17)24(32-21)26-16-10-8-15(25)9-11-16/h3-14H,1-2H3/b23-21-,26-24-.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 480.01 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).