1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one

C12H12N2OS3 — CID 168709060

IUPAC1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(-c2csc(N3CC(S)CC3=O)n2)s1
InChIInChI=1S/C12H12N2OS3/c1-7-2-3-10(18-7)9-6-17-12(13-9)14-5-8(16)4-11(14)15/h2-3,6,8,16H,4-5H2,1H3
InChIKeyRITWJOLMOWIXOG-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.22
Rot. Bonds2

About 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one

1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709060) has the molecular formula C12H12N2OS3 and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709060
Molecular FormulaC12H12N2OS3
Molecular Weight296.44 g/mol
Exact Mass296.01
IUPAC Name1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(-c2csc(N3CC(S)CC3=O)n2)s1
InChIInChI=1S/C12H12N2OS3/c1-7-2-3-10(18-7)9-6-17-12(13-9)14-5-8(16)4-11(14)15/h2-3,6,8,16H,4-5H2,1H3
InChIKeyRITWJOLMOWIXOG-UHFFFAOYSA-N
XLogP3.22
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-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-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one (CID 168709060) is 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one is Cc1ccc(-c2csc(N3CC(S)CC3=O)n2)s1.
What is the InChIKey of 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is RITWJOLMOWIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS3/c1-7-2-3-10(18-7)9-6-17-12(13-9)14-5-8(16)4-11(14)15/h2-3,6,8,16H,4-5H2,1H3.
What are the key properties of 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one?
1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 296.44 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).