N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

C20H14N4O3S2 — CID 118986380

About N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (PubChem CID 118986380) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 118986380
• Molecular Formula: C20H14N4O3S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.05
• IUPAC Name: N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• SMILES: O=C(Cc1csc(-c2ccccc2)n1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
• InChI: InChI=1S/C20H14N4O3S2/c25-18(10-15-11-28-19(21-15)14-4-2-1-3-5-14)23-20-22-17(12-29-20)13-6-8-16(9-7-13)24(26)27/h1-9,11-12H,10H2,(H,22,23,25)
• InChIKey: IWMOLJCNFUBBIK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.02
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-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (CID 118986380) is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.

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

The canonical SMILES for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2ccccc2)n1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.

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

The InChIKey is IWMOLJCNFUBBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c25-18(10-15-11-28-19(21-15)14-4-2-1-3-5-14)23-20-22-17(12-29-20)13-6-8-16(9-7-13)24(26)27/h1-9,11-12H,10H2,(H,22,23,25).

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

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 118986380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).