(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile

C11H7ClN2OS2 — CID 7128693

IUPAC(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile
SMILESN#C[C@@H](C(=O)CCl)c1nc(-c2cccs2)cs1
InChIInChI=1S/C11H7ClN2OS2/c12-4-9(15)7(5-13)11-14-8(6-17-11)10-2-1-3-16-10/h1-3,6-7H,4H2/t7-/m0/s1
InChIKeyCPMRGZMLKDGEQO-ZETCQYMHSA-N
MW282.78 g/mol
LogP3.29
Rot. Bonds4

About (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile

(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 7128693) has the molecular formula C11H7ClN2OS2 and a molecular weight of 282.78 g/mol. Its IUPAC name is (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile
PubChem CID7128693
Molecular FormulaC11H7ClN2OS2
Molecular Weight282.78 g/mol
Exact Mass281.97
IUPAC Name(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile
SMILESN#C[C@@H](C(=O)CCl)c1nc(-c2cccs2)cs1
InChIInChI=1S/C11H7ClN2OS2/c12-4-9(15)7(5-13)11-14-8(6-17-11)10-2-1-3-16-10/h1-3,6-7H,4H2/t7-/m0/s1
InChIKeyCPMRGZMLKDGEQO-ZETCQYMHSA-N
XLogP3.29
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile 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 (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile (CID 7128693) is (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile is N#C[C@@H](C(=O)CCl)c1nc(-c2cccs2)cs1.
What is the InChIKey of (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is CPMRGZMLKDGEQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H7ClN2OS2/c12-4-9(15)7(5-13)11-14-8(6-17-11)10-2-1-3-16-10/h1-3,6-7H,4H2/t7-/m0/s1.
What are the key properties of (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile?
(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 282.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 7128693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).