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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1
InChIInChI=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
InChIKeyBXCLIWCUGNWWIX-HNNXBMFYSA-N
MW482.99 g/mol
LogP4.86
Rot. Bonds7

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 CID40966314
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1
InChIInChI=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
InChIKeyBXCLIWCUGNWWIX-HNNXBMFYSA-N
XLogP4.86
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).

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