ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate

C15H15NO3S2 — CID 107376184

IUPACethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(SC)cc2)sc1C(C)=O
InChIInChI=1S/C15H15NO3S2/c1-4-19-15(18)12-13(9(2)17)21-14(16-12)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3
InChIKeySMEATKLDZWABFR-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds5

About ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376184) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID107376184
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Nameethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(SC)cc2)sc1C(C)=O
InChIInChI=1S/C15H15NO3S2/c1-4-19-15(18)12-13(9(2)17)21-14(16-12)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3
InChIKeySMEATKLDZWABFR-UHFFFAOYSA-N
XLogP3.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
ethyl 5-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 116526123
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
CID 107376630
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
2-(4-methylsulfanylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106847725
ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate (CID 107376184) is ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(SC)cc2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SMEATKLDZWABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-4-19-15(18)12-13(9(2)17)21-14(16-12)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).