[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C24H17ClN4O7S2 — CID 23906595

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 23906595) has the molecular formula C24H17ClN4O7S2 and a molecular weight of 573.01 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 23906595
• Molecular Formula: C24H17ClN4O7S2
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.02
• IUPAC Name: [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C24H17ClN4O7S2/c25-17-7-5-15(11-21(17)38(34,35)28-10-9-14-3-1-2-4-19(14)28)23(31)36-13-22(30)27-24-26-18-8-6-16(29(32)33)12-20(18)37-24/h1-8,11-12H,9-10,13H2,(H,26,27,30)
• InChIKey: CYHRPVMBTBIZPZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 148.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 23906595) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The InChIKey is CYHRPVMBTBIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O7S2/c25-17-7-5-15(11-21(17)38(34,35)28-10-9-14-3-1-2-4-19(14)28)23(31)36-13-22(30)27-24-26-18-8-6-16(29(32)33)12-20(18)37-24/h1-8,11-12H,9-10,13H2,(H,26,27,30).

What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 573.01 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23906595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).