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'}

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Related Compounds

1-(4-methyl-1,3-thiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709125
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
4-(sulfanylmethyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168672273
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
methyl 5-oxo-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
CID 168695379
5-oxo-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 168698501
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
4-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]morpholine;hydrochloride
CID 72720133
4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672258
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904

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).