(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C16H13ClN2OS — CID 94338785

IUPAC(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1
InChIInChI=1S/C16H13ClN2OS/c1-9-8-21-16(19-9)14(7-18)15(20)13-6-12(13)10-3-2-4-11(17)5-10/h2-5,8,12-14H,6H2,1H3/t12-,13-,14-/m1/s1
InChIKeyAIHHJDQXCZOZKF-MGPQQGTHSA-N
MW316.81 g/mol
LogP4.08
Rot. Bonds4

About (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 94338785) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID94338785
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1
InChIInChI=1S/C16H13ClN2OS/c1-9-8-21-16(19-9)14(7-18)15(20)13-6-12(13)10-3-2-4-11(17)5-10/h2-5,8,12-14H,6H2,1H3/t12-,13-,14-/m1/s1
InChIKeyAIHHJDQXCZOZKF-MGPQQGTHSA-N
XLogP4.08
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile with MolForge

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Related Compounds

(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
1-[2-(3-chlorophenyl)cyclopropanecarbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 49263443
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 94811845
trans-(1S,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 131139995
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 94338785) is (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1.
What is the InChIKey of (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is AIHHJDQXCZOZKF-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-9-8-21-16(19-9)14(7-18)15(20)13-6-12(13)10-3-2-4-11(17)5-10/h2-5,8,12-14H,6H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 316.81 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 94338785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).