N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C19H14N4O5S — CID 55673267

About N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55673267) has the molecular formula C19H14N4O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
• PubChem CID: 55673267
• Molecular Formula: C19H14N4O5S
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.07
• IUPAC Name: N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
• SMILES: Cc1ccccc1-c1csc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)n1
• InChI: InChI=1S/C19H14N4O5S/c1-11-4-2-3-5-13(11)14-10-29-18(20-14)21-17(24)9-22-15-7-6-12(23(26)27)8-16(15)28-19(22)25/h2-8,10H,9H2,1H3,(H,20,21,24)
• InChIKey: ZSMSLSYABKSQOV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 120.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

The IUPAC name of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55673267) is N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is Cc1ccccc1-c1csc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)n1.

What is the InChIKey of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

The InChIKey is ZSMSLSYABKSQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S/c1-11-4-2-3-5-13(11)14-10-29-18(20-14)21-17(24)9-22-15-7-6-12(23(26)27)8-16(15)28-19(22)25/h2-8,10H,9H2,1H3,(H,20,21,24).

What are the key properties of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?

N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 410.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).