2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile

C12H10N2OS — CID 2337310

IUPAC2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCOc1ccc(-c2csc(CC#N)n2)cc1
InChIInChI=1S/C12H10N2OS/c1-15-10-4-2-9(3-5-10)11-8-16-12(14-11)6-7-13/h2-5,8H,6H2,1H3
InChIKeyPVJHQECSHPIPKG-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2337310) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID2337310
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCOc1ccc(-c2csc(CC#N)n2)cc1
InChIInChI=1S/C12H10N2OS/c1-15-10-4-2-9(3-5-10)11-8-16-12(14-11)6-7-13/h2-5,8H,6H2,1H3
InChIKeyPVJHQECSHPIPKG-UHFFFAOYSA-N
XLogP2.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Itazigrel
CID 51087
2-Amino-4-(4-methoxyphenyl)thiazole
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4-(Chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole hydrochloride
CID 16196167
4-(Chloromethyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole hydrochloride
CID 16196271
4-(2-Methoxy-phenyl)-thiazol-2-ylamine
CID 735252
4-(3-Fluoro-4-methoxyphenyl)-2-thiazolamine
CID 2759006
2-(4-Methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 4554836
4-(4-(4-Methoxyphenyl)thiazol-2-yl)phenol
CID 829532
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]guanidine
CID 3780371
4-(2-Methyl-1,3-thiazol-4-yl)phenol
CID 591743
4-[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]phenol
CID 135923569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 2337310) is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile is COc1ccc(-c2csc(CC#N)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is PVJHQECSHPIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-15-10-4-2-9(3-5-10)11-8-16-12(14-11)6-7-13/h2-5,8H,6H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 230.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2337310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).