ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate

C16H16N2O2S — CID 155569517

IUPACethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)sc1-c1ccccc1C#N
InChIInChI=1S/C16H16N2O2S/c1-4-20-16(19)13-14(21-15(18-13)10(2)3)12-8-6-5-7-11(12)9-17/h5-8,10H,4H2,1-3H3
InChIKeyXKDSTSSWQGLCFO-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.98
Rot. Bonds4

About ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate

ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 155569517) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID155569517
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)sc1-c1ccccc1C#N
InChIInChI=1S/C16H16N2O2S/c1-4-20-16(19)13-14(21-15(18-13)10(2)3)12-8-6-5-7-11(12)9-17/h5-8,10H,4H2,1-3H3
InChIKeyXKDSTSSWQGLCFO-UHFFFAOYSA-N
XLogP3.98
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226310
Ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 25214355
Ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
CID 155511871
Ethyl 5-(2-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
CID 155511950
Ethyl 5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
CID 155519398
Ethyl 5-(3-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
CID 155542554
Ethyl 5-(4-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
CID 155554996
2-methyl-5-phenyl-1,3-thiazole-4-carboxylic Acid
CID 943535
2-(2-Methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64716012
2-(Methoxymethyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64717491
5-Benzyl-2-methyl-1,3-thiazole-4-carboxylic acid
CID 71706258
Ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate (CID 155569517) is ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(C)C)sc1-c1ccccc1C#N.
What is the InChIKey of ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is XKDSTSSWQGLCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-4-20-16(19)13-14(21-15(18-13)10(2)3)12-8-6-5-7-11(12)9-17/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate?
ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155569517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).