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

C31H24N4O5S2 — CID 18900060

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

N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18900060) has the molecular formula C31H24N4O5S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18900060
• Molecular Formula: C31H24N4O5S2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.12
• IUPAC Name: N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C31H24N4O5S2/c1-40-25-15-13-20(14-16-25)27-19-41-31(33-27)34-30(37)28(21-7-3-2-4-8-21)42-26-12-6-10-23(18-26)32-29(36)22-9-5-11-24(17-22)35(38)39/h2-19,28H,1H3,(H,32,36)(H,33,34,37)
• InChIKey: JTJPNOBKJHKWGZ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
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-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18900060) is N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)c3ccccc3)n2)cc1.

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

The InChIKey is JTJPNOBKJHKWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O5S2/c1-40-25-15-13-20(14-16-25)27-19-41-31(33-27)34-30(37)28(21-7-3-2-4-8-21)42-26-12-6-10-23(18-26)32-29(36)22-9-5-11-24(17-22)35(38)39/h2-19,28H,1H3,(H,32,36)(H,33,34,37).

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

N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 596.69 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18900060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).