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

C12H10N2S — CID 2742455

IUPAC2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1ccc(-c2csc(CC#N)n2)cc1
InChIInChI=1S/C12H10N2S/c1-9-2-4-10(5-3-9)11-8-15-12(14-11)6-7-13/h2-5,8H,6H2,1H3
InChIKeyYMRPDXAXRLGWDN-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.18
Rot. Bonds2

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

2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2742455) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID2742455
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1ccc(-c2csc(CC#N)n2)cc1
InChIInChI=1S/C12H10N2S/c1-9-2-4-10(5-3-9)11-8-15-12(14-11)6-7-13/h2-5,8H,6H2,1H3
InChIKeyYMRPDXAXRLGWDN-UHFFFAOYSA-N
XLogP3.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 2742455) is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is Cc1ccc(-c2csc(CC#N)n2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is YMRPDXAXRLGWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c1-9-2-4-10(5-3-9)11-8-15-12(14-11)6-7-13/h2-5,8H,6H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 214.29 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2742455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).