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

C25H20ClN3O5S2 — CID 23986899

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

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 23986899) has the molecular formula C25H20ClN3O5S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 23986899
• Molecular Formula: C25H20ClN3O5S2
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.05
• IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: Cc1ccc2nc(NC(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)sc2c1
• InChI: InChI=1S/C25H20ClN3O5S2/c1-15-6-9-19-21(12-15)35-25(27-19)28-23(30)14-34-24(31)17-7-8-18(26)22(13-17)36(32,33)29-11-10-16-4-2-3-5-20(16)29/h2-9,12-13H,10-11,14H2,1H3,(H,27,28,30)
• InChIKey: BIRRAABZSKLRNW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 23986899) is [2-[(6-methyl-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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is Cc1ccc2nc(NC(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)sc2c1.

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

The InChIKey is BIRRAABZSKLRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S2/c1-15-6-9-19-21(12-15)35-25(27-19)28-23(30)14-34-24(31)17-7-8-18(26)22(13-17)36(32,33)29-11-10-16-4-2-3-5-20(16)29/h2-9,12-13H,10-11,14H2,1H3,(H,27,28,30).

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

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 542.04 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23986899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).