2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile

C13H11ClN2S — CID 82425732

IUPAC2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(Cc2ccc(Cl)cc2)sc1CC#N
InChIInChI=1S/C13H11ClN2S/c1-9-12(6-7-15)17-13(16-9)8-10-2-4-11(14)5-3-10/h2-5H,6,8H2,1H3
InChIKeyMHONEJAQNDJPBK-UHFFFAOYSA-N
MW262.77 g/mol
LogP3.76
Rot. Bonds3

About 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile

2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82425732) has the molecular formula C13H11ClN2S and a molecular weight of 262.77 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82425732
Molecular FormulaC13H11ClN2S
Molecular Weight262.77 g/mol
Exact Mass262.03
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(Cc2ccc(Cl)cc2)sc1CC#N
InChIInChI=1S/C13H11ClN2S/c1-9-12(6-7-15)17-13(16-9)8-10-2-4-11(14)5-3-10/h2-5H,6,8H2,1H3
InChIKeyMHONEJAQNDJPBK-UHFFFAOYSA-N
XLogP3.76
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82440119
2-[2-[(2-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82426179
2-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]acetonitrile
CID 82426538
2-[2-[(4-methoxyphenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82433828
2-[2-[(3-chlorophenyl)methyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile
CID 82436288
2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82426152
5-[(4-chlorophenyl)methyl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 82054667
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)acetonitrile
CID 82436090
[2-[(4-chlorophenyl)methyl]-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099022
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
[2-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82433809
[2-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362062

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile (CID 82425732) is 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile is Cc1nc(Cc2ccc(Cl)cc2)sc1CC#N.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is MHONEJAQNDJPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S/c1-9-12(6-7-15)17-13(16-9)8-10-2-4-11(14)5-3-10/h2-5H,6,8H2,1H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 262.77 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82425732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).