2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid

C14H15NO3S — CID 82178409

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
SMILESCc1noc(C)c1CSCc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO3S/c1-9-13(10(2)18-15-9)8-19-7-11-5-3-4-6-12(11)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyCGWHIHVQFIXKIG-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.42
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid (PubChem CID 82178409) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
PubChem CID82178409
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
SMILESCc1noc(C)c1CSCc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO3S/c1-9-13(10(2)18-15-9)8-19-7-11-5-3-4-6-12(11)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyCGWHIHVQFIXKIG-UHFFFAOYSA-N
XLogP3.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
CID 110909081
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 84603688
(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827424
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-2-oxoethyl]benzoic acid
CID 120699128
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 107773582

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid (CID 82178409) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid is Cc1noc(C)c1CSCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid?
The InChIKey is CGWHIHVQFIXKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-13(10(2)18-15-9)8-19-7-11-5-3-4-6-12(11)14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 82178409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).