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

C22H16BrN3O3S2 — CID 161107389

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

N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 161107389) has the molecular formula C22H16BrN3O3S2 and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 161107389
• Molecular Formula: C22H16BrN3O3S2
• Molecular Weight: 514.43 g/mol
• Exact Mass: 512.98
• IUPAC Name: N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2-c2ccc(Br)c(C)c2)cc1
• InChI: InChI=1S/C22H16BrN3O3S2/c1-12-3-5-14(6-4-12)19-20(15-7-8-16(23)13(2)11-15)31-22(24-19)25-21(27)17-9-10-18(30-17)26(28)29/h3-11H,1-2H3,(H,24,25,27)
• InChIKey: UJFVPSRDLWDPLJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	7.08
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 N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 161107389) is N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

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

The canonical SMILES for N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2-c2ccc(Br)c(C)c2)cc1.

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

The InChIKey is UJFVPSRDLWDPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S2/c1-12-3-5-14(6-4-12)19-20(15-7-8-16(23)13(2)11-15)31-22(24-19)25-21(27)17-9-10-18(30-17)26(28)29/h3-11H,1-2H3,(H,24,25,27).

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

N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 514.43 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 161107389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).