1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide

C24H25ClN2O3S — CID 43979572

About 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide

1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide (PubChem CID 43979572) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide
• PubChem CID: 43979572
• Molecular Formula: C24H25ClN2O3S
• Molecular Weight: 457.00 g/mol
• Exact Mass: 456.13
• IUPAC Name: 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C24H25ClN2O3S/c1-4-13-27-18-14-19(29-2)20(30-3)15-21(18)31-23(27)26-22(28)24(11-5-6-12-24)16-7-9-17(25)10-8-16/h4,7-10,14-15H,1,5-6,11-13H2,2-3H3/b26-23-
• InChIKey: ZUHKQIUUGMMFNL-RWEWTDSWSA-N
• XLogP: 5.50
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.00
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide (CID 43979572) is 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide is C=CCn1/c(=N/C(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide?

The InChIKey is ZUHKQIUUGMMFNL-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-4-13-27-18-14-19(29-2)20(30-3)15-21(18)31-23(27)26-22(28)24(11-5-6-12-24)16-7-9-17(25)10-8-16/h4,7-10,14-15H,1,5-6,11-13H2,2-3H3/b26-23-.

What are the key properties of 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide?

1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide has a molecular weight of 457.00 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide is sourced from PubChem (CID 43979572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).