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

C22H14F3N3O4S — CID 1298953

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

5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 1298953) has the molecular formula C22H14F3N3O4S and a molecular weight of 473.43 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• PubChem CID: 1298953
• Molecular Formula: C22H14F3N3O4S
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.07
• IUPAC Name: 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C22H14F3N3O4S/c23-22(24,25)15-5-1-3-13(9-15)10-17-12-26-21(33-17)27-20(29)19-8-7-18(32-19)14-4-2-6-16(11-14)28(30)31/h1-9,11-12H,10H2,(H,26,27,29)
• InChIKey: GJUNORYGYLAVLD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	6.17
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 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 1298953) is 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide is O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is GJUNORYGYLAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O4S/c23-22(24,25)15-5-1-3-13(9-15)10-17-12-26-21(33-17)27-20(29)19-8-7-18(32-19)14-4-2-6-16(11-14)28(30)31/h1-9,11-12H,10H2,(H,26,27,29).

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

5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 1298953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).