2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C15H17NO2S2 — CID 94804942

IUPAC2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCSCc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C15H17NO2S2/c1-2-3-8-19-9-11-6-4-5-7-12(11)14-16-13(10-20-14)15(17)18/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyZLGIVAZRJAYYIW-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.54
Rot. Bonds7

About 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94804942) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID94804942
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCSCc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C15H17NO2S2/c1-2-3-8-19-9-11-6-4-5-7-12(11)14-16-13(10-20-14)15(17)18/h4-7,10H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyZLGIVAZRJAYYIW-UHFFFAOYSA-N
XLogP4.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 94805204
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160100
2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 94804995
2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 94805116
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
2-(2-methylthiophen-3-yl)-1,3-thiazole-4-carboxylic acid
CID 130581375
2-(2-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 82676392
2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 169498576

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 94804942) is 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid is CCCCSCc1ccccc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZLGIVAZRJAYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-2-3-8-19-9-11-6-4-5-7-12(11)14-16-13(10-20-14)15(17)18/h4-7,10H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94804942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).