(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C24H23ClN4O3S — CID 40966314

About (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40966314) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40966314
• Molecular Formula: C24H23ClN4O3S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.12
• IUPAC Name: (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1
• InChI: InChI=1S/C24H23ClN4O3S/c1-2-32-17-4-6-20-21(11-17)33-24(27-20)28-23(31)15-9-22(30)29(13-15)8-7-14-12-26-19-5-3-16(25)10-18(14)19/h3-6,10-12,15,26H,2,7-9,13H2,1H3,(H,27,28,31)/t15-/m0/s1
• InChIKey: BXCLIWCUGNWWIX-HNNXBMFYSA-N
• XLogP: 4.86
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 40966314) is (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1.

What is the InChIKey of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is BXCLIWCUGNWWIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-2-32-17-4-6-20-21(11-17)33-24(27-20)28-23(31)15-9-22(30)29(13-15)8-7-14-12-26-19-5-3-16(25)10-18(14)19/h3-6,10-12,15,26H,2,7-9,13H2,1H3,(H,27,28,31)/t15-/m0/s1.

What are the key properties of (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40966314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).