N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C24H13Br2N3O4S — CID 17318481

About N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17318481) has the molecular formula C24H13Br2N3O4S and a molecular weight of 599.26 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17318481
• Molecular Formula: C24H13Br2N3O4S
• Molecular Weight: 599.26 g/mol
• Exact Mass: 596.90
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C24H13Br2N3O4S/c25-13-11-15(24-27-17-6-2-4-8-21(17)34-24)22(16(26)12-13)28-23(30)20-10-9-19(33-20)14-5-1-3-7-18(14)29(31)32/h1-12H,(H,28,30)
• InChIKey: CQBAKFKMJXIJAS-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.26
LogP ≤ 5	7.91
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-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17318481) is N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is CQBAKFKMJXIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Br2N3O4S/c25-13-11-15(24-27-17-6-2-4-8-21(17)34-24)22(16(26)12-13)28-23(30)20-10-9-19(33-20)14-5-1-3-7-18(14)29(31)32/h1-12H,(H,28,30).

What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 599.26 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17318481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).