2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H15NO3S2 — CID 94805116

IUPAC2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccccc2CSCCO)sc1C(=O)O
InChIInChI=1S/C14H15NO3S2/c1-9-12(14(17)18)20-13(15-9)11-5-3-2-4-10(11)8-19-7-6-16/h2-5,16H,6-8H2,1H3,(H,17,18)
InChIKeyRKAXSEJAXZSZQK-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.04
Rot. Bonds6

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

2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 94805116) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID94805116
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccccc2CSCCO)sc1C(=O)O
InChIInChI=1S/C14H15NO3S2/c1-9-12(14(17)18)20-13(15-9)11-5-3-2-4-10(11)8-19-7-6-16/h2-5,16H,6-8H2,1H3,(H,17,18)
InChIKeyRKAXSEJAXZSZQK-UHFFFAOYSA-N
XLogP3.04
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685107
4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20989348
4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22681892
2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 94805204
4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 94805015
2-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 14318557
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
4-methyl-2-(2-methylphenyl)-1,3-thiazole-5-carbohydrazide
CID 82425590

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 94805116) is 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccccc2CSCCO)sc1C(=O)O.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RKAXSEJAXZSZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-9-12(14(17)18)20-13(15-9)11-5-3-2-4-10(11)8-19-7-6-16/h2-5,16H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94805116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).