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

C21H22ClN3OS2 — CID 23827866

IUPAC1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1c(Cl)cccc1/N=c1\scc(-c2cccs2)n1CCCN1CCCC1=O
InChIInChI=1S/C21H22ClN3OS2/c1-15-16(22)6-2-7-17(15)23-21-25(12-5-11-24-10-3-9-20(24)26)18(14-28-21)19-8-4-13-27-19/h2,4,6-8,13-14H,3,5,9-12H2,1H3/b23-21-
InChIKeyHWNLBYMJIFLOTC-LNVKXUELSA-N
MW432.01 g/mol
LogP5.48
Rot. Bonds6

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

1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 23827866) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is 1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID23827866
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESCc1c(Cl)cccc1/N=c1\scc(-c2cccs2)n1CCCN1CCCC1=O
InChIInChI=1S/C21H22ClN3OS2/c1-15-16(22)6-2-7-17(15)23-21-25(12-5-11-24-10-3-9-20(24)26)18(14-28-21)19-8-4-13-27-19/h2,4,6-8,13-14H,3,5,9-12H2,1H3/b23-21-
InChIKeyHWNLBYMJIFLOTC-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 23827866) is 1-[3-[2-(3-chloro-2-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-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is Cc1c(Cl)cccc1/N=c1\scc(-c2cccs2)n1CCCN1CCCC1=O.
What is the InChIKey of 1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is HWNLBYMJIFLOTC-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c1-15-16(22)6-2-7-17(15)23-21-25(12-5-11-24-10-3-9-20(24)26)18(14-28-21)19-8-4-13-27-19/h2,4,6-8,13-14H,3,5,9-12H2,1H3/b23-21-.
What are the key properties of 1-[3-[2-(3-chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[2-(3-chloro-2-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-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23827866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).