N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C28H20N4O4S2 — CID 21168997

About N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 21168997) has the molecular formula C28H20N4O4S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 21168997
• Molecular Formula: C28H20N4O4S2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.09
• IUPAC Name: N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H20N4O4S2/c33-26(19-9-6-10-21(17-19)32(35)36)29-20-13-15-22(16-14-20)37-25(18-7-2-1-3-8-18)27(34)31-28-30-23-11-4-5-12-24(23)38-28/h1-17,25H,(H,29,33)(H,30,31,34)
• InChIKey: JVWWAXTXCDFHBM-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.93
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-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 21168997) is N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is JVWWAXTXCDFHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4S2/c33-26(19-9-6-10-21(17-19)32(35)36)29-20-13-15-22(16-14-20)37-25(18-7-2-1-3-8-18)27(34)31-28-30-23-11-4-5-12-24(23)38-28/h1-17,25H,(H,29,33)(H,30,31,34).

What are the key properties of N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 540.63 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 21168997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).