1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

C21H22ClN3OS2 — CID 23828812

IUPAC1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(/N=c2\scc(-c3cccs3)n2CCCN2CCCC2=O)cc1Cl
InChIInChI=1S/C21H22ClN3OS2/c1-15-7-8-16(13-17(15)22)23-21-25(11-4-10-24-9-2-6-20(24)26)18(14-28-21)19-5-3-12-27-19/h3,5,7-8,12-14H,2,4,6,9-11H2,1H3/b23-21-
InChIKeyKEJGBWPOBMZBJF-LNVKXUELSA-N
MW432.01 g/mol
LogP5.48
Rot. Bonds6

About 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 23828812) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID23828812
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1ccc(/N=c2\scc(-c3cccs3)n2CCCN2CCCC2=O)cc1Cl
InChIInChI=1S/C21H22ClN3OS2/c1-15-7-8-16(13-17(15)22)23-21-25(11-4-10-24-9-2-6-20(24)26)18(14-28-21)19-5-3-12-27-19/h3,5,7-8,12-14H,2,4,6,9-11H2,1H3/b23-21-
InChIKeyKEJGBWPOBMZBJF-LNVKXUELSA-N
XLogP5.48
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 23828812) is 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is Cc1ccc(/N=c2\scc(-c3cccs3)n2CCCN2CCCC2=O)cc1Cl.
What is the InChIKey of 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is KEJGBWPOBMZBJF-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c1-15-7-8-16(13-17(15)22)23-21-25(11-4-10-24-9-2-6-20(24)26)18(14-28-21)19-5-3-12-27-19/h3,5,7-8,12-14H,2,4,6,9-11H2,1H3/b23-21-.
What are the key properties of 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 432.01 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23828812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).