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

C26H25N3O4S2 — CID 146592944

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

N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 146592944) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 146592944
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C26H25N3O4S2/c1-5-16-6-8-17(9-7-16)22-24(33-19-12-10-18(11-13-19)26(2,3)4)35-25(27-22)28-23(30)20-14-15-21(34-20)29(31)32/h6-15H,5H2,1-4H3,(H,27,28,30)
• InChIKey: CUZUIGDSNWJAQC-UHFFFAOYSA-N
• XLogP: 7.68
• 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	507.64
LogP ≤ 5	7.68
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-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 146592944) is N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

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

The canonical SMILES for N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is CUZUIGDSNWJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-5-16-6-8-17(9-7-16)22-24(33-19-12-10-18(11-13-19)26(2,3)4)35-25(27-22)28-23(30)20-14-15-21(34-20)29(31)32/h6-15H,5H2,1-4H3,(H,27,28,30).

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

N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 7.68, 7 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-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 146592944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).