3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide

C20H15N3O4S — CID 134041769

About 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 134041769) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 134041769
• Molecular Formula: C20H15N3O4S
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.08
• IUPAC Name: 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3oc4ccccc4c3C)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H15N3O4S/c1-11-7-8-13(9-16(11)23(25)26)15-10-28-20(21-15)22-19(24)18-12(2)14-5-3-4-6-17(14)27-18/h3-10H,1-2H3,(H,21,22,24)
• InChIKey: AJYORLHUNCLGMH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	5.33
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 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide (CID 134041769) is 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide is Cc1ccc(-c2csc(NC(=O)c3oc4ccccc4c3C)n2)cc1[N+](=O)[O-].

What is the InChIKey of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is AJYORLHUNCLGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-11-7-8-13(9-16(11)23(25)26)15-10-28-20(21-15)22-19(24)18-12(2)14-5-3-4-6-17(14)27-18/h3-10H,1-2H3,(H,21,22,24).

What are the key properties of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 134041769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).