ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate

C14H14ClNO2S — CID 165177655

IUPACethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C14H14ClNO2S/c1-3-18-14(17)13-12(19-9(2)16-13)8-10-5-4-6-11(15)7-10/h4-7H,3,8H2,1-2H3
InChIKeyFQMPWDYCPKZOLJ-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.87
Rot. Bonds4

About ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate

ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 165177655) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID165177655
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Nameethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C14H14ClNO2S/c1-3-18-14(17)13-12(19-9(2)16-13)8-10-5-4-6-11(15)7-10/h4-7H,3,8H2,1-2H3
InChIKeyFQMPWDYCPKZOLJ-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate (CID 165177655) is ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is FQMPWDYCPKZOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-3-18-14(17)13-12(19-9(2)16-13)8-10-5-4-6-11(15)7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 295.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 165177655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).