5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide

C19H12ClN3O5S — CID 17177214

About 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide

5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 17177214) has the molecular formula C19H12ClN3O5S and a molecular weight of 429.84 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
• PubChem CID: 17177214
• Molecular Formula: C19H12ClN3O5S
• Molecular Weight: 429.84 g/mol
• Exact Mass: 429.02
• IUPAC Name: 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
• SMILES: COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)nc12
• InChI: InChI=1S/C19H12ClN3O5S/c1-27-15-8-12(23(25)26)9-16-17(15)21-19(29-16)22-18(24)14-6-5-13(28-14)10-3-2-4-11(20)7-10/h2-9H,1H3,(H,21,22,24)
• InChIKey: VYWLPIVFLWCVGV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.84
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 17177214) is 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide.

What is the SMILES notation for 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?

The canonical SMILES for 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)nc12.

What is the InChIKey of 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?

The InChIKey is VYWLPIVFLWCVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O5S/c1-27-15-8-12(23(25)26)9-16-17(15)21-19(29-16)22-18(24)14-6-5-13(28-14)10-3-2-4-11(20)7-10/h2-9H,1H3,(H,21,22,24).

What are the key properties of 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?

5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 429.84 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 17177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).