N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C24H20FN3O4S2 — CID 137463424

About N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463424) has the molecular formula C24H20FN3O4S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463424
• Molecular Formula: C24H20FN3O4S2
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.09
• IUPAC Name: N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CC(C)(C)c1ccc(Oc2sc(NC(=O)c3ccc([N+](=O)[O-])s3)nc2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H20FN3O4S2/c1-24(2,3)15-6-10-17(11-7-15)32-22-20(14-4-8-16(25)9-5-14)26-23(34-22)27-21(29)18-12-13-19(33-18)28(30)31/h4-13H,1-3H3,(H,26,27,29)
• InChIKey: SUBOCCUKUZNDGE-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	7.26
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-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463424) is N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CC(C)(C)c1ccc(Oc2sc(NC(=O)c3ccc([N+](=O)[O-])s3)nc2-c2ccc(F)cc2)cc1.

What is the InChIKey of N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The InChIKey is SUBOCCUKUZNDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S2/c1-24(2,3)15-6-10-17(11-7-15)32-22-20(14-4-8-16(25)9-5-14)26-23(34-22)27-21(29)18-12-13-19(33-18)28(30)31/h4-13H,1-3H3,(H,26,27,29).

What are the key properties of N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).