ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate

C16H16ClNO4S — CID 67459217

IUPACethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC
InChIInChI=1S/C16H16ClNO4S/c1-3-21-13(19)9-12-14(16(20)22-4-2)23-15(18-12)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyBAPCCGLHBRKJKL-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.75
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate (PubChem CID 67459217) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
PubChem CID67459217
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Nameethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC
InChIInChI=1S/C16H16ClNO4S/c1-3-21-13(19)9-12-14(16(20)22-4-2)23-15(18-12)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyBAPCCGLHBRKJKL-UHFFFAOYSA-N
XLogP3.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277
ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate
CID 69484699
1-[2-(4-chlorophenyl)-4-propyl-1,3-thiazol-5-yl]ethanone
CID 82431610
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934113
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16557369
ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate (CID 67459217) is ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is BAPCCGLHBRKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-3-21-13(19)9-12-14(16(20)22-4-2)23-15(18-12)10-5-7-11(17)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 353.83 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67459217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).