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

C15H14ClNO3S — CID 107376342

IUPACethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccccc2Cl)sc1C(C)=O
InChIInChI=1S/C15H14ClNO3S/c1-3-20-15(19)13-14(9(2)18)21-12(17-13)8-10-6-4-5-7-11(10)16/h4-7H,3,8H2,1-2H3
InChIKeyCSCRHCYSTWEZAT-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.77
Rot. Bonds5

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

ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 107376342) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID107376342
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Nameethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccccc2Cl)sc1C(C)=O
InChIInChI=1S/C15H14ClNO3S/c1-3-20-15(19)13-14(9(2)18)21-12(17-13)8-10-6-4-5-7-11(10)16/h4-7H,3,8H2,1-2H3
InChIKeyCSCRHCYSTWEZAT-UHFFFAOYSA-N
XLogP3.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
ethyl 5-acetyl-2-(2-aminopropyl)-1,3-thiazole-4-carboxylate
CID 107380163
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360289
ethyl 4-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate
CID 71071577
ethyl 5-acetyl-2-[(2-fluorophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylate
CID 100667926

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 107376342) is ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Cc2ccccc2Cl)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CSCRHCYSTWEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-3-20-15(19)13-14(9(2)18)21-12(17-13)8-10-6-4-5-7-11(10)16/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 323.80 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).