2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile

C12H9ClN2OS — CID 116889928

IUPAC2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)cs2)cc1Cl
InChIInChI=1S/C12H9ClN2OS/c1-2-16-11-4-3-8(5-10(11)13)12-15-9(6-14)7-17-12/h3-5,7H,2H2,1H3
InChIKeyKWCGTIJXUCWIIR-UHFFFAOYSA-N
MW264.74 g/mol
LogP3.73
Rot. Bonds3

About 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile

2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile (PubChem CID 116889928) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile
PubChem CID116889928
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)cs2)cc1Cl
InChIInChI=1S/C12H9ClN2OS/c1-2-16-11-4-3-8(5-10(11)13)12-15-9(6-14)7-17-12/h3-5,7H,2H2,1H3
InChIKeyKWCGTIJXUCWIIR-UHFFFAOYSA-N
XLogP3.73
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 116858887
[4-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 20983705
2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
CID 116970308
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-4-carbonitrile
CID 18707123
2-chloro-4-(3-chloro-4-ethoxyphenyl)pyridine
CID 164891716
2-(4-phenylphenyl)-1,3-thiazole-4-carbonitrile
CID 116889919
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 82515880
2-[6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-pyridinyl]acetonitrile
CID 19041026
2-(4-ethoxy-3-methylphenyl)-N-methyl-1,3-thiazol-4-amine
CID 116864423
2-ethoxy-5-(4-propan-2-yl-1,3-thiazol-2-yl)aniline
CID 82152397
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
2-(3,4-diethoxyphenyl)-4-ethyl-1,3-thiazole-5-carbonitrile
CID 82430209

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile (CID 116889928) is 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile is CCOc1ccc(-c2nc(C#N)cs2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile?
The InChIKey is KWCGTIJXUCWIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c1-2-16-11-4-3-8(5-10(11)13)12-15-9(6-14)7-17-12/h3-5,7H,2H2,1H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile?
2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile has a molecular weight of 264.74 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 116889928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).