2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile

C12H10N2S — CID 2991085

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile
SMILESCc1nc(C(C#N)c2ccccc2)cs1
InChIInChI=1S/C12H10N2S/c1-9-14-12(8-15-9)11(7-13)10-5-3-2-4-6-10/h2-6,8,11H,1H3
InChIKeyHJFPRMHVHXBKFI-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.11
Rot. Bonds2

About 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile

2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile (PubChem CID 2991085) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile
PubChem CID2991085
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile
SMILESCc1nc(C(C#N)c2ccccc2)cs1
InChIInChI=1S/C12H10N2S/c1-9-14-12(8-15-9)11(7-13)10-5-3-2-4-6-10/h2-6,8,11H,1H3
InChIKeyHJFPRMHVHXBKFI-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile (CID 2991085) is 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile is Cc1nc(C(C#N)c2ccccc2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile?
The InChIKey is HJFPRMHVHXBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c1-9-14-12(8-15-9)11(7-13)10-5-3-2-4-6-10/h2-6,8,11H,1H3.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile?
2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile has a molecular weight of 214.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-2-phenylacetonitrile is sourced from PubChem (CID 2991085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).