N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C24H14ClN3O4S — CID 2911609

About N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 2911609) has the molecular formula C24H14ClN3O4S and a molecular weight of 475.91 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 2911609
• Molecular Formula: C24H14ClN3O4S
• Molecular Weight: 475.91 g/mol
• Exact Mass: 475.04
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C24H14ClN3O4S/c25-16-10-9-14(24-27-17-6-2-4-8-22(17)33-24)13-18(16)26-23(29)21-12-11-20(32-21)15-5-1-3-7-19(15)28(30)31/h1-13H,(H,26,29)
• InChIKey: UHNAAARFUVVXGS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.91
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 2911609) is N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is UHNAAARFUVVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN3O4S/c25-16-10-9-14(24-27-17-6-2-4-8-22(17)33-24)13-18(16)26-23(29)21-12-11-20(32-21)15-5-1-3-7-19(15)28(30)31/h1-13H,(H,26,29).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 475.91 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 2911609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).