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

C21H14ClN3O4S — CID 1424069

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 1424069) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 1424069
• Molecular Formula: C21H14ClN3O4S
• Molecular Weight: 439.88 g/mol
• Exact Mass: 439.04
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C21H14ClN3O4S/c22-17-7-2-1-4-13(17)11-16-12-23-21(30-16)24-20(26)19-9-8-18(29-19)14-5-3-6-15(10-14)25(27)28/h1-10,12H,11H2,(H,23,24,26)
• InChIKey: XASVUAZIQHNYPS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.88
LogP ≤ 5	5.81
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-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 1424069) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is XASVUAZIQHNYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c22-17-7-2-1-4-13(17)11-16-12-23-21(30-16)24-20(26)19-9-8-18(29-19)14-5-3-6-15(10-14)25(27)28/h1-10,12H,11H2,(H,23,24,26).

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1424069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).