4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid

C12H12N2O2S2 — CID 81294447

IUPAC4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid
SMILESCCc1nsc(Sc2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C12H12N2O2S2/c1-3-10-13-12(18-14-10)17-8-4-5-9(11(15)16)7(2)6-8/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyLRZJMZHPKKPIMF-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.26
Rot. Bonds4

About 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid (PubChem CID 81294447) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid
PubChem CID81294447
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid
SMILESCCc1nsc(Sc2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C12H12N2O2S2/c1-3-10-13-12(18-14-10)17-8-4-5-9(11(15)16)7(2)6-8/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyLRZJMZHPKKPIMF-UHFFFAOYSA-N
XLogP3.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 65271954
2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid
CID 107304572
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
[2-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol
CID 114065037
2-ethyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyridine-4-carboxylic acid
CID 113380415
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
5-(3,4-dimethylphenyl)sulfanyl-3-methyl-1,2,4-thiadiazole
CID 133424667
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
CID 107208965
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline
CID 112648832
4-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 62963351

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid (CID 81294447) is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid is CCc1nsc(Sc2ccc(C(=O)O)c(C)c2)n1.
What is the InChIKey of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid?
The InChIKey is LRZJMZHPKKPIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-3-10-13-12(18-14-10)17-8-4-5-9(11(15)16)7(2)6-8/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid?
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid has a molecular weight of 280.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 81294447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).