2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

C23H18N4O3S2 — CID 18894515

About 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide (PubChem CID 18894515) has the molecular formula C23H18N4O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• PubChem CID: 18894515
• Molecular Formula: C23H18N4O3S2
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.08
• IUPAC Name: 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• SMILES: Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1
• InChI: InChI=1S/C23H18N4O3S2/c24-17-9-5-11-19(13-17)32-21(15-6-2-1-3-7-15)22(28)26-23-25-20(14-31-23)16-8-4-10-18(12-16)27(29)30/h1-14,21H,24H2,(H,25,26,28)
• InChIKey: JHEGUZPGCLXYCD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide?

The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide (CID 18894515) is 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide.

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

The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide is Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1.

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

The InChIKey is JHEGUZPGCLXYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2/c24-17-9-5-11-19(13-17)32-21(15-6-2-1-3-7-15)22(28)26-23-25-20(14-31-23)16-8-4-10-18(12-16)27(29)30/h1-14,21H,24H2,(H,25,26,28).

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

2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide has a molecular weight of 462.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 18894515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).