3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

C21H28N2OS2 — CID 3946456

About 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3946456) has the molecular formula C21H28N2OS2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3946456
• Molecular Formula: C21H28N2OS2
• Molecular Weight: 388.60 g/mol
• Exact Mass: 388.16
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccsc1C=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O
• InChI: InChI=1S/C21H28N2OS2/c1-15-12-13-25-18(15)14-19-20(24)23(17-10-6-3-7-11-17)21(26-19)22-16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3/b19-14?,22-21-
• InChIKey: VXGCVFRSKUKYFY-UCADKZSTSA-N
• XLogP: 5.99
• TPSA: 32.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 3946456) is 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccsc1C=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O.

What is the InChIKey of 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VXGCVFRSKUKYFY-UCADKZSTSA-N. The full InChI is InChI=1S/C21H28N2OS2/c1-15-12-13-25-18(15)14-19-20(24)23(17-10-6-3-7-11-17)21(26-19)22-16-8-4-2-5-9-16/h12-14,16-17H,2-11H2,1H3/b19-14?,22-21-.

What are the key properties of 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 388.60 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3946456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).