N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C22H16N4O4S2 — CID 23940903

About N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23940903) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23940903
• Molecular Formula: C22H16N4O4S2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.06
• IUPAC Name: N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H16N4O4S2/c27-20(24-16-8-4-5-9-18(16)26(29)30)13-31-22-25-17-11-10-15(12-19(17)32-22)23-21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,23,28)(H,24,27)
• InChIKey: MJOHCPVKMCABOL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.19
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-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23940903) is N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is MJOHCPVKMCABOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c27-20(24-16-8-4-5-9-18(16)26(29)30)13-31-22-25-17-11-10-15(12-19(17)32-22)23-21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,23,28)(H,24,27).

What are the key properties of N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23940903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).