5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C14H13NO4S — CID 106696122

IUPAC5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCc1ccccc1-c1nc(C(=O)O)c(C(C)=O)s1
InChIInChI=1S/C14H13NO4S/c1-8(16)12-11(14(17)18)15-13(20-12)10-6-4-3-5-9(10)7-19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeySHTFYBJLTDZKIQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.86
Rot. Bonds5

About 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106696122) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106696122
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOCc1ccccc1-c1nc(C(=O)O)c(C(C)=O)s1
InChIInChI=1S/C14H13NO4S/c1-8(16)12-11(14(17)18)15-13(20-12)10-6-4-3-5-9(10)7-19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeySHTFYBJLTDZKIQ-UHFFFAOYSA-N
XLogP2.86
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093
2-tert-butyl-5-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106511084
5-acetyl-2-(2-amino-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 107380209
5-acetyl-2-naphthalen-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696152
5-acetyl-2-isoquinolin-4-yl-1,3-thiazole-4-carboxylic acid
CID 106696109
5-acetyl-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 106696128
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
CID 106696372
5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696203
5-[2-(methoxymethyl)phenyl]thiophene-2-carboxylic acid
CID 54965438

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 106696122) is 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid is COCc1ccccc1-c1nc(C(=O)O)c(C(C)=O)s1.
What is the InChIKey of 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SHTFYBJLTDZKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-8(16)12-11(14(17)18)15-13(20-12)10-6-4-3-5-9(10)7-19-2/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).