methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate

C13H11NO5S — CID 136889058

IUPACmethyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(O)c(O)c2)sc1C(C)=O
InChIInChI=1S/C13H11NO5S/c1-6(15)11-10(13(18)19-2)14-12(20-11)7-3-4-8(16)9(17)5-7/h3-5,16-17H,1-2H3
InChIKeyIEJHGRJSSUIWQS-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.21
Rot. Bonds3

About methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 136889058) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID136889058
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Namemethyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(O)c(O)c2)sc1C(C)=O
InChIInChI=1S/C13H11NO5S/c1-6(15)11-10(13(18)19-2)14-12(20-11)7-3-4-8(16)9(17)5-7/h3-5,16-17H,1-2H3
InChIKeyIEJHGRJSSUIWQS-UHFFFAOYSA-N
XLogP2.21
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 136690611
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 5-acetyl-2-thieno[3,2-b]pyridin-6-yl-1,3-thiazole-4-carboxylate
CID 106696532
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
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
1-[2-(3-hydroxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 61288983
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate (CID 136889058) is methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(O)c(O)c2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is IEJHGRJSSUIWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-6(15)11-10(13(18)19-2)14-12(20-11)7-3-4-8(16)9(17)5-7/h3-5,16-17H,1-2H3.
What are the key properties of methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 136889058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).