3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

C11H9NO3S — CID 106921121

IUPAC3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ncco1
InChIInChI=1S/C11H9NO3S/c1-7-6-8(10(13)14)2-3-9(7)16-11-12-4-5-15-11/h2-6H,1H3,(H,13,14)
InChIKeyIIBUPVVTPXGDAU-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.83
Rot. Bonds3

About 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 106921121) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID106921121
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ncco1
InChIInChI=1S/C11H9NO3S/c1-7-6-8(10(13)14)2-3-9(7)16-11-12-4-5-15-11/h2-6H,1H3,(H,13,14)
InChIKeyIIBUPVVTPXGDAU-UHFFFAOYSA-N
XLogP2.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923942
5-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921080
2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 107540893
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883138
2-(2-methylfuran-3-yl)sulfanylpyridine-4-carboxylic acid
CID 107779261
4-(2,4-dimethylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43326175
2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926336
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 106921120
2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926334

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 106921121) is 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is Cc1cc(C(=O)O)ccc1Sc1ncco1.
What is the InChIKey of 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is IIBUPVVTPXGDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-7-6-8(10(13)14)2-3-9(7)16-11-12-4-5-15-11/h2-6H,1H3,(H,13,14).
What are the key properties of 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 235.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 106921121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).