3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid

C10H13NO5S — CID 130236647

IUPAC3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)C1(C)SC=C(C(=O)O)N1C(C)=O
InChIInChI=1S/C10H13NO5S/c1-4-16-9(15)10(3)11(6(2)12)7(5-17-10)8(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyALAYFBMCTYLYOP-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.79
Rot. Bonds3

About 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid

3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 130236647) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID130236647
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)C1(C)SC=C(C(=O)O)N1C(C)=O
InChIInChI=1S/C10H13NO5S/c1-4-16-9(15)10(3)11(6(2)12)7(5-17-10)8(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyALAYFBMCTYLYOP-UHFFFAOYSA-N
XLogP0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
ethyl 2-methyl-4-(trifluoromethyl)-3H-1,3-thiazole-2-carboxylate
CID 19391744
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
CID 132510841
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69351555
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid (CID 130236647) is 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid is CCOC(=O)C1(C)SC=C(C(=O)O)N1C(C)=O.
What is the InChIKey of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ALAYFBMCTYLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-4-16-9(15)10(3)11(6(2)12)7(5-17-10)8(13)14/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid?
3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 130236647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).