N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C30H21ClN4O4S2 — CID 18900050

About N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18900050) has the molecular formula C30H21ClN4O4S2 and a molecular weight of 601.11 g/mol. Its IUPAC name is N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18900050
• Molecular Formula: C30H21ClN4O4S2
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.07
• IUPAC Name: N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H21ClN4O4S2/c31-25-15-5-4-14-24(25)26-18-40-30(33-26)34-29(37)27(19-8-2-1-3-9-19)41-23-13-7-11-21(17-23)32-28(36)20-10-6-12-22(16-20)35(38)39/h1-18,27H,(H,32,36)(H,33,34,37)
• InChIKey: IDECEIURYYLOHQ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
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-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18900050) is N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccccc3Cl)cs2)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is IDECEIURYYLOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O4S2/c31-25-15-5-4-14-24(25)26-18-40-30(33-26)34-29(37)27(19-8-2-1-3-9-19)41-23-13-7-11-21(17-23)32-28(36)20-10-6-12-22(16-20)35(38)39/h1-18,27H,(H,32,36)(H,33,34,37).

What are the key properties of N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 601.11 g/mol, XLogP of 8.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18900050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).