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

C14H12N2O2S — CID 25214355

IUPACethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-c1ccc(C#N)cc1
InChIInChI=1S/C14H12N2O2S/c1-3-18-14(17)12-13(19-9(2)16-12)11-6-4-10(8-15)5-7-11/h4-7H,3H2,1-2H3
InChIKeyICXMLPPCNRFFKV-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 25214355) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID25214355
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Nameethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-c1ccc(C#N)cc1
InChIInChI=1S/C14H12N2O2S/c1-3-18-14(17)12-13(19-9(2)16-12)11-6-4-10(8-15)5-7-11/h4-7H,3H2,1-2H3
InChIKeyICXMLPPCNRFFKV-UHFFFAOYSA-N
XLogP3.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate (CID 25214355) is ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ICXMLPPCNRFFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-3-18-14(17)12-13(19-9(2)16-12)11-6-4-10(8-15)5-7-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 25214355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).