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

C26H19N3O5S — CID 1349590

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

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide (PubChem CID 1349590) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
• PubChem CID: 1349590
• Molecular Formula: C26H19N3O5S
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.10
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)o1
• InChI: InChI=1S/C26H19N3O5S/c1-15-7-8-16(26-28-19-5-3-4-6-24(19)35-26)13-20(15)27-25(30)22-12-11-21(34-22)18-10-9-17(29(31)32)14-23(18)33-2/h3-14H,1-2H3,(H,27,30)
• InChIKey: PAKCOQZUUMKYSQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	6.70
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 N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide (CID 1349590) is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)o1.

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

The InChIKey is PAKCOQZUUMKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S/c1-15-7-8-16(26-28-19-5-3-4-6-24(19)35-26)13-20(15)27-25(30)22-12-11-21(34-22)18-10-9-17(29(31)32)14-23(18)33-2/h3-14H,1-2H3,(H,27,30).

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

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1349590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).