1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C14H11ClN2O2S — CID 46660383

IUPAC1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OC(C)C#N
InChIInChI=1S/C14H11ClN2O2S/c1-8(7-16)19-14(18)12-9(2)17-13(20-12)10-3-5-11(15)6-4-10/h3-6,8H,1-2H3
InChIKeyBZDWMQWGSKIPMQ-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.84
Rot. Bonds3

About 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46660383) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46660383
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OC(C)C#N
InChIInChI=1S/C14H11ClN2O2S/c1-8(7-16)19-14(18)12-9(2)17-13(20-12)10-3-5-11(15)6-4-10/h3-6,8H,1-2H3
InChIKeyBZDWMQWGSKIPMQ-UHFFFAOYSA-N
XLogP3.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18274132
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660400
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 16575963
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 43016426
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824912
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660082
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007
1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 166212931
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
N-(1-aminopropan-2-yl)-2-(4-chlorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 119583997

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 46660383) is 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OC(C)C#N.
What is the InChIKey of 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BZDWMQWGSKIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c1-8(7-16)19-14(18)12-9(2)17-13(20-12)10-3-5-11(15)6-4-10/h3-6,8H,1-2H3.
What are the key properties of 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 306.77 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46660383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).