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

C26H29N3O2S2 — CID 4538104

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

3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 4538104) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 4538104
• Molecular Formula: C26H29N3O2S2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(C)c(C)c3)N(C3CCCCC3)C1=O)S2
• InChI: InChI=1S/C26H29N3O2S2/c1-16-10-11-18(14-17(16)2)27-26-29(19-8-6-5-7-9-19)24(30)23(33-26)25-28(3)21-15-20(31-4)12-13-22(21)32-25/h10-15,19H,5-9H2,1-4H3/b25-23?,27-26-
• InChIKey: RAMQGRGGDZHGMV-ZUAQKOPXSA-N
• XLogP: 6.62
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	6.62
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 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 4538104) is 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N\c3ccc(C)c(C)c3)N(C3CCCCC3)C1=O)S2.

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

The InChIKey is RAMQGRGGDZHGMV-ZUAQKOPXSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-16-10-11-18(14-17(16)2)27-26-29(19-8-6-5-7-9-19)24(30)23(33-26)25-28(3)21-15-20(31-4)12-13-22(21)32-25/h10-15,19H,5-9H2,1-4H3/b25-23?,27-26-.

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

3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 479.67 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-(3,4-dimethylphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4538104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).