N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C29H22N4O4S2 — CID 19298515

About N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 19298515) has the molecular formula C29H22N4O4S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 19298515
• Molecular Formula: C29H22N4O4S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: Cc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C29H22N4O4S2/c1-18-13-14-24-25(15-18)39-29(31-24)32-28(35)26(19-7-3-2-4-8-19)38-23-12-6-10-21(17-23)30-27(34)20-9-5-11-22(16-20)33(36)37/h2-17,26H,1H3,(H,30,34)(H,31,32,35)
• InChIKey: WLPOJFBKIVAXRN-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	7.24
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-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 19298515) is N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is Cc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)c3ccccc3)sc2c1.

What is the InChIKey of N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is WLPOJFBKIVAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4S2/c1-18-13-14-24-25(15-18)39-29(31-24)32-28(35)26(19-7-3-2-4-8-19)38-23-12-6-10-21(17-23)30-27(34)20-9-5-11-22(16-20)33(36)37/h2-17,26H,1H3,(H,30,34)(H,31,32,35).

What are the key properties of N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 554.65 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 19298515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).