4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C20H14ClN3O3S — CID 7543643

About 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7543643) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 7543643
• Molecular Formula: C20H14ClN3O3S
• Molecular Weight: 411.87 g/mol
• Exact Mass: 411.04
• IUPAC Name: 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc2nc(N(/N=C\c3ccco3)C(=O)c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C20H14ClN3O3S/c1-26-15-8-9-17-18(11-15)28-20(23-17)24(22-12-16-3-2-10-27-16)19(25)13-4-6-14(21)7-5-13/h2-12H,1H3/b22-12-
• InChIKey: UGIKIOKXUVYUNL-UUYOSTAYSA-N
• XLogP: 5.23
• TPSA: 67.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.87
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 7543643) is 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(N(/N=C\c3ccco3)C(=O)c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is UGIKIOKXUVYUNL-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-26-15-8-9-17-18(11-15)28-20(23-17)24(22-12-16-3-2-10-27-16)19(25)13-4-6-14(21)7-5-13/h2-12H,1H3/b22-12-.

What are the key properties of 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 411.87 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7543643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).