4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride

C12H12ClNO3S — CID 18593832

IUPAC4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
SMILESCc1nc(COc2ccccc2)sc1C(=O)O.Cl
InChIInChI=1S/C12H11NO3S.ClH/c1-8-11(12(14)15)17-10(13-8)7-16-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H,14,15);1H
InChIKeySAAJYQSAIDKUGQ-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.15
Rot. Bonds4

About 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride

4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride (PubChem CID 18593832) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
PubChem CID18593832
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
SMILESCc1nc(COc2ccccc2)sc1C(=O)O.Cl
InChIInChI=1S/C12H11NO3S.ClH/c1-8-11(12(14)15)17-10(13-8)7-16-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H,14,15);1H
InChIKeySAAJYQSAIDKUGQ-UHFFFAOYSA-N
XLogP3.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 80503554
4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936080
N-butyl-N,4-dimethyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935904
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
N-(4-bromophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935655
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride (CID 18593832) is 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride is Cc1nc(COc2ccccc2)sc1C(=O)O.Cl.
What is the InChIKey of 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride?
The InChIKey is SAAJYQSAIDKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S.ClH/c1-8-11(12(14)15)17-10(13-8)7-16-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H,14,15);1H.
What are the key properties of 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride?
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride has a molecular weight of 285.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 18593832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).