4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid

C11H10N2O4S — CID 81309184

IUPAC4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2nnc(C)o2)c1
InChIInChI=1S/C11H10N2O4S/c1-6-12-13-11(17-6)18-9-5-7(16-2)3-4-8(9)10(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyCEJLHEDLIGHUPC-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.24
Rot. Bonds4

About 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid

4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid (PubChem CID 81309184) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
PubChem CID81309184
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2nnc(C)o2)c1
InChIInChI=1S/C11H10N2O4S/c1-6-12-13-11(17-6)18-9-5-7(16-2)3-4-8(9)10(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyCEJLHEDLIGHUPC-UHFFFAOYSA-N
XLogP2.24
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
CID 81309694
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
CID 142031405
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60726430

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid (CID 81309184) is 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid is COc1ccc(C(=O)O)c(Sc2nnc(C)o2)c1.
What is the InChIKey of 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is CEJLHEDLIGHUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-6-12-13-11(17-6)18-9-5-7(16-2)3-4-8(9)10(14)15/h3-5H,1-2H3,(H,14,15).
What are the key properties of 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid?
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 266.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 81309184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).