4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid

C12H9NO4S — CID 117214938

IUPAC4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(OC(=O)c2ncsc2C(=O)O)c1
InChIInChI=1S/C12H9NO4S/c1-7-3-2-4-8(5-7)17-12(16)9-10(11(14)15)18-6-13-9/h2-6H,1H3,(H,14,15)
InChIKeyCNFZXHRQZUIWAB-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.37
Rot. Bonds3

About 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid

4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid (PubChem CID 117214938) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid
PubChem CID117214938
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(OC(=O)c2ncsc2C(=O)O)c1
InChIInChI=1S/C12H9NO4S/c1-7-3-2-4-8(5-7)17-12(16)9-10(11(14)15)18-6-13-9/h2-6H,1H3,(H,14,15)
InChIKeyCNFZXHRQZUIWAB-UHFFFAOYSA-N
XLogP2.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 117214962
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82129354
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757
4-(3-hydroxyphenoxy)carbonylthiadiazole-5-carboxylic acid
CID 117214946
4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 82225632
(3-methylphenyl) 6-aminopyridine-2-carboxylate
CID 117212817
5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214774
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid (CID 117214938) is 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid is Cc1cccc(OC(=O)c2ncsc2C(=O)O)c1.
What is the InChIKey of 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CNFZXHRQZUIWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-7-3-2-4-8(5-7)17-12(16)9-10(11(14)15)18-6-13-9/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid?
4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 117214938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).