5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C24H24ClN3O2S2 — CID 3708780

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3708780) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3708780
• Molecular Formula: C24H24ClN3O2S2
• Molecular Weight: 486.06 g/mol
• Exact Mass: 485.10
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\SC(=C3Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C24H24ClN3O2S2/c1-27-19-14-15(25)8-13-20(19)31-23(27)21-22(29)28(17-6-4-3-5-7-17)24(32-21)26-16-9-11-18(30-2)12-10-16/h8-14,17H,3-7H2,1-2H3/b23-21?,26-24-
• InChIKey: OTOCBJLVWQINFN-YDMHGLEBSA-N
• XLogP: 6.66
• 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	486.06
LogP ≤ 5	6.66
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 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 3708780) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\SC(=C3Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1.

What is the InChIKey of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is OTOCBJLVWQINFN-YDMHGLEBSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c1-27-19-14-15(25)8-13-20(19)31-23(27)21-22(29)28(17-6-4-3-5-7-17)24(32-21)26-16-9-11-18(30-2)12-10-16/h8-14,17H,3-7H2,1-2H3/b23-21?,26-24-.

What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 486.06 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3708780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).