3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid

C14H13NO5S — CID 167961400

IUPAC3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
SMILESCCOC(=O)c1csc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO5S/c1-2-20-13(18)11-8-21-14(19)15(11)7-9-4-3-5-10(6-9)12(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKeyYXOYJIKWSGZZKL-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.83
Rot. Bonds5

About 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid

3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid (PubChem CID 167961400) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
PubChem CID167961400
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
SMILESCCOC(=O)c1csc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO5S/c1-2-20-13(18)11-8-21-14(19)15(11)7-9-4-3-5-10(6-9)12(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKeyYXOYJIKWSGZZKL-UHFFFAOYSA-N
XLogP1.83
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
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3-[[(5-ethoxycarbonyl-1-methylpyrrol-3-yl)amino]methyl]benzoic acid
CID 122034349
ethyl 3-(aminomethyl)benzoate
CID 15079215
3-ethylbenzoic acid;propane
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CID 43649079
3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033557
3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid (CID 167961400) is 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid is CCOC(=O)c1csc(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
The InChIKey is YXOYJIKWSGZZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-2-20-13(18)11-8-21-14(19)15(11)7-9-4-3-5-10(6-9)12(16)17/h3-6,8H,2,7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 167961400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).