ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C17H18N2O3S — CID 169437678

IUPACethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccc(-c2nc(C)c(C(=O)OCC)s2)cc1C#N
InChIInChI=1S/C17H18N2O3S/c1-4-8-22-14-7-6-12(9-13(14)10-18)16-19-11(3)15(23-16)17(20)21-5-2/h6-7,9H,4-5,8H2,1-3H3
InChIKeySKVYDZLMJBWCPH-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 169437678) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID169437678
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccc(-c2nc(C)c(C(=O)OCC)s2)cc1C#N
InChIInChI=1S/C17H18N2O3S/c1-4-8-22-14-7-6-12(9-13(14)10-18)16-19-11(3)15(23-16)17(20)21-5-2/h6-7,9H,4-5,8H2,1-3H3
InChIKeySKVYDZLMJBWCPH-UHFFFAOYSA-N
XLogP3.96
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 141182653
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 166225037
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 169437678) is ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(-c2nc(C)c(C(=O)OCC)s2)cc1C#N.
What is the InChIKey of ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SKVYDZLMJBWCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-8-22-14-7-6-12(9-13(14)10-18)16-19-11(3)15(23-16)17(20)21-5-2/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169437678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).