(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C16H14N2O3S — CID 97252320

IUPAC(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)c2cccc(C3OCCO3)c2)n1
InChIInChI=1S/C16H14N2O3S/c1-10-9-22-15(18-10)13(8-17)14(19)11-3-2-4-12(7-11)16-20-5-6-21-16/h2-4,7,9,13,16H,5-6H2,1H3/t13-/m0/s1
InChIKeyRQRMCQJVPDBIOG-ZDUSSCGKSA-N
MW314.37 g/mol
LogP2.99
Rot. Bonds4

About (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 97252320) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID97252320
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)c2cccc(C3OCCO3)c2)n1
InChIInChI=1S/C16H14N2O3S/c1-10-9-22-15(18-10)13(8-17)14(19)11-3-2-4-12(7-11)16-20-5-6-21-16/h2-4,7,9,13,16H,5-6H2,1H3/t13-/m0/s1
InChIKeyRQRMCQJVPDBIOG-ZDUSSCGKSA-N
XLogP2.99
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 86981913
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95980077
(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 124732989
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
(2R)-3-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 94338785
(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97251747
3-(2-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86812956
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 97252320) is (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc([C@@H](C#N)C(=O)c2cccc(C3OCCO3)c2)n1.
What is the InChIKey of (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is RQRMCQJVPDBIOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-9-22-15(18-10)13(8-17)14(19)11-3-2-4-12(7-11)16-20-5-6-21-16/h2-4,7,9,13,16H,5-6H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 314.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 97252320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).