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

C22H15ClN4O4S2 — CID 4290573

About 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 4290573) has the molecular formula C22H15ClN4O4S2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 4290573
• Molecular Formula: C22H15ClN4O4S2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.02
• IUPAC Name: 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H15ClN4O4S2/c23-14-6-4-13(5-7-14)21(29)25-16-8-9-18-19(11-16)33-22(26-18)32-12-20(28)24-15-2-1-3-17(10-15)27(30)31/h1-11H,12H2,(H,24,28)(H,25,29)
• InChIKey: OCEWDRFAJJOSBR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.84
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 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 4290573) is 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is OCEWDRFAJJOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4S2/c23-14-6-4-13(5-7-14)21(29)25-16-8-9-18-19(11-16)33-22(26-18)32-12-20(28)24-15-2-1-3-17(10-15)27(30)31/h1-11H,12H2,(H,24,28)(H,25,29).

What are the key properties of 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 498.97 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 4290573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).