N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C23H18N4O5S2 — CID 18913304

About N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18913304) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18913304
• Molecular Formula: C23H18N4O5S2
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.07
• IUPAC Name: N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)sc2c1
• InChI: InChI=1S/C23H18N4O5S2/c1-32-17-8-9-19-20(12-17)34-23(25-19)26-21(28)13-33-18-7-3-5-15(11-18)24-22(29)14-4-2-6-16(10-14)27(30)31/h2-12H,13H2,1H3,(H,24,29)(H,25,26,28)
• InChIKey: QSRBJGHKTIKXKF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.20
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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18913304) is N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)sc2c1.

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

The InChIKey is QSRBJGHKTIKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c1-32-17-8-9-19-20(12-17)34-23(25-19)26-21(28)13-33-18-7-3-5-15(11-18)24-22(29)14-4-2-6-16(10-14)27(30)31/h2-12H,13H2,1H3,(H,24,29)(H,25,26,28).

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

N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 494.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18913304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).