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

C30H21ClN4O4S2 — CID 18900121

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

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18900121) has the molecular formula C30H21ClN4O4S2 and a molecular weight of 601.11 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 18900121
• Molecular Formula: C30H21ClN4O4S2
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.07
• IUPAC Name: N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H21ClN4O4S2/c31-22-13-9-19(10-14-22)26-18-40-30(33-26)34-29(37)27(20-5-2-1-3-6-20)41-25-8-4-7-23(17-25)32-28(36)21-11-15-24(16-12-21)35(38)39/h1-18,27H,(H,32,36)(H,33,34,37)
• InChIKey: YBWUFUIMGRSSNA-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-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 18900121) is N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.

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

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

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

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-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-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18900121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).