5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide

C17H9ClFN3O2S2 — CID 7543466

About 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide

5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide (PubChem CID 7543466) has the molecular formula C17H9ClFN3O2S2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
• PubChem CID: 7543466
• Molecular Formula: C17H9ClFN3O2S2
• Molecular Weight: 405.86 g/mol
• Exact Mass: 404.98
• IUPAC Name: 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
• SMILES: O=C(c1ccc(Cl)s1)N(/N=C\c1ccco1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C17H9ClFN3O2S2/c18-15-6-5-13(25-15)16(23)22(20-9-11-2-1-7-24-11)17-21-12-4-3-10(19)8-14(12)26-17/h1-9H/b20-9-
• InChIKey: RSOMCKQSSQQMCC-UKWGHVSLSA-N
• XLogP: 5.42
• TPSA: 58.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.86
LogP ≤ 5	5.42
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 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide (CID 7543466) is 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide is O=C(c1ccc(Cl)s1)N(/N=C\c1ccco1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide?

The InChIKey is RSOMCKQSSQQMCC-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H9ClFN3O2S2/c18-15-6-5-13(25-15)16(23)22(20-9-11-2-1-7-24-11)17-21-12-4-3-10(19)8-14(12)26-17/h1-9H/b20-9-.

What are the key properties of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide?

5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide has a molecular weight of 405.86 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 7543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).