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

C13H13NO3S — CID 2561712

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O
InChIInChI=1S/C13H13NO3S/c1-8-11(9(2)17-14-8)7-18-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyPLYHNZIMUXNUOZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.28
Rot. Bonds4

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid (PubChem CID 2561712) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid
PubChem CID2561712
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid
SMILESCc1noc(C)c1CSc1ccccc1C(=O)O
InChIInChI=1S/C13H13NO3S/c1-8-11(9(2)17-14-8)7-18-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyPLYHNZIMUXNUOZ-UHFFFAOYSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid (CID 2561712) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid is Cc1noc(C)c1CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid?
The InChIKey is PLYHNZIMUXNUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-11(9(2)17-14-8)7-18-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 3.28, 4 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)methylsulfanyl]benzoic acid is sourced from PubChem (CID 2561712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).