N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C23H16F3N3O4S2 — CID 137463419

About N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463419) has the molecular formula C23H16F3N3O4S2 and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463419
• Molecular Formula: C23H16F3N3O4S2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.05
• IUPAC Name: N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C23H16F3N3O4S2/c1-2-33-16-9-5-13(6-10-16)19-20(14-3-7-15(8-4-14)23(24,25)26)35-22(27-19)28-21(30)17-11-12-18(34-17)29(31)32/h3-12H,2H2,1H3,(H,27,28,30)
• InChIKey: HUKCOHDJEAQBGM-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	7.12
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-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463419) is N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The InChIKey is HUKCOHDJEAQBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4S2/c1-2-33-16-9-5-13(6-10-16)19-20(14-3-7-15(8-4-14)23(24,25)26)35-22(27-19)28-21(30)17-11-12-18(34-17)29(31)32/h3-12H,2H2,1H3,(H,27,28,30).

What are the key properties of N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).