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

C19H20N2O2S — CID 155511871

IUPACethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O2S/c1-2-23-19(22)16-17(15-10-6-7-13(11-15)12-20)24-18(21-16)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9H2,1H3
InChIKeyDQOCRLRXQWUOLQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.91
Rot. Bonds4

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

ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate (PubChem CID 155511871) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
PubChem CID155511871
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nameethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O2S/c1-2-23-19(22)16-17(15-10-6-7-13(11-15)12-20)24-18(21-16)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9H2,1H3
InChIKeyDQOCRLRXQWUOLQ-UHFFFAOYSA-N
XLogP4.91
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.91
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-(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
Ethyl 5-(2-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
CID 155569517
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
Methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 139262489
Ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
Ethyl 5-phenylthiazole-4-carboxylate
CID 12300673

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate (CID 155511871) is ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc(C#N)c1.
What is the InChIKey of ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate?
The InChIKey is DQOCRLRXQWUOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-23-19(22)16-17(15-10-6-7-13(11-15)12-20)24-18(21-16)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9H2,1H3.
What are the key properties of ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate?
ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).