[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C24H18ClN3O5S2 — CID 23821134

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 23821134) has the molecular formula C24H18ClN3O5S2 and a molecular weight of 528.01 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 23821134
• Molecular Formula: C24H18ClN3O5S2
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.04
• IUPAC Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C24H18ClN3O5S2/c25-17-10-9-16(13-21(17)35(31,32)28-12-11-15-5-1-3-7-19(15)28)23(30)33-14-22(29)27-24-26-18-6-2-4-8-20(18)34-24/h1-10,13H,11-12,14H2,(H,26,27,29)
• InChIKey: ACMXYEYOEIOEEJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 23821134) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

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

The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)Nc1nc2ccccc2s1.

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

The InChIKey is ACMXYEYOEIOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5S2/c25-17-10-9-16(13-21(17)35(31,32)28-12-11-15-5-1-3-7-19(15)28)23(30)33-14-22(29)27-24-26-18-6-2-4-8-20(18)34-24/h1-10,13H,11-12,14H2,(H,26,27,29).

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

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 528.01 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23821134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).