N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C24H20FN3O4S2 — CID 137463655

About N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463655) has the molecular formula C24H20FN3O4S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463655
• Molecular Formula: C24H20FN3O4S2
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.09
• IUPAC Name: N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCCCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C24H20FN3O4S2/c1-2-3-4-15-5-7-16(8-6-15)21-23(32-18-11-9-17(25)10-12-18)34-24(26-21)27-22(29)19-13-14-20(33-19)28(30)31/h5-14H,2-4H2,1H3,(H,26,27,29)
• InChIKey: PDFHIHFAGCMPFZ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	7.31
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-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463655) is N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

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

The canonical SMILES for N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCCCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(F)cc2)cc1.

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

The InChIKey is PDFHIHFAGCMPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S2/c1-2-3-4-15-5-7-16(8-6-15)21-23(32-18-11-9-17(25)10-12-18)34-24(26-21)27-22(29)19-13-14-20(33-19)28(30)31/h5-14H,2-4H2,1H3,(H,26,27,29).

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

N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butylphenyl)-5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).