(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

C19H18N2O2S — CID 94814714

IUPAC(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESCOc1ccc(-c2csc([C@H](C#N)C(=O)C[C@H]3C=CCC3)n2)cc1
InChIInChI=1S/C19H18N2O2S/c1-23-15-8-6-14(7-9-15)17-12-24-19(21-17)16(11-20)18(22)10-13-4-2-3-5-13/h2,4,6-9,12-13,16H,3,5,10H2,1H3/t13-,16+/m0/s1
InChIKeyNXNBRXXYEAJERZ-XJKSGUPXSA-N
MW338.43 g/mol
LogP4.35
Rot. Bonds6

About (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 94814714) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
PubChem CID94814714
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESCOc1ccc(-c2csc([C@H](C#N)C(=O)C[C@H]3C=CCC3)n2)cc1
InChIInChI=1S/C19H18N2O2S/c1-23-15-8-6-14(7-9-15)17-12-24-19(21-17)16(11-20)18(22)10-13-4-2-3-5-13/h2,4,6-9,12-13,16H,3,5,10H2,1H3/t13-,16+/m0/s1
InChIKeyNXNBRXXYEAJERZ-XJKSGUPXSA-N
XLogP4.35
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
(2R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(1R,2S)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 94811845
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065750
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
CID 129369415
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(5-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
CID 78894541
3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166189429
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-cyclopent-2-en-1-ylacetamide
CID 51200440
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 94814714) is (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is COc1ccc(-c2csc([C@H](C#N)C(=O)C[C@H]3C=CCC3)n2)cc1.
What is the InChIKey of (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The InChIKey is NXNBRXXYEAJERZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-23-15-8-6-14(7-9-15)17-12-24-19(21-17)16(11-20)18(22)10-13-4-2-3-5-13/h2,4,6-9,12-13,16H,3,5,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 338.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 94814714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).