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

C24H19ClN4O4S2 — CID 23997863

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

2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23997863) has the molecular formula C24H19ClN4O4S2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23997863
• Molecular Formula: C24H19ClN4O4S2
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.05
• IUPAC Name: 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: CCC(Sc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19ClN4O4S2/c1-2-20(23(31)27-14-6-5-7-16(12-14)29(32)33)34-24-28-19-11-10-15(13-21(19)35-24)26-22(30)17-8-3-4-9-18(17)25/h3-13,20H,2H2,1H3,(H,26,30)(H,27,31)
• InChIKey: JVCHKGMYOCQGEM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	6.62
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 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23997863) is 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is CCC(Sc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)C(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is JVCHKGMYOCQGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S2/c1-2-20(23(31)27-14-6-5-7-16(12-14)29(32)33)34-24-28-19-11-10-15(13-21(19)35-24)26-22(30)17-8-3-4-9-18(17)25/h3-13,20H,2H2,1H3,(H,26,30)(H,27,31).

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

2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 527.03 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23997863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).