2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid

C11H10N2O3S2 — CID 21403828

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nsc(SCC(=O)O)n2)cc1
InChIInChI=1S/C11H10N2O3S2/c1-16-8-4-2-7(3-5-8)10-12-11(18-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyXYGGNVBDTVVGLU-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.39
Rot. Bonds5

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

2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 21403828) has the molecular formula C11H10N2O3S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid
PubChem CID21403828
Molecular FormulaC11H10N2O3S2
Molecular Weight282.35 g/mol
Exact Mass282.01
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nsc(SCC(=O)O)n2)cc1
InChIInChI=1S/C11H10N2O3S2/c1-16-8-4-2-7(3-5-8)10-12-11(18-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyXYGGNVBDTVVGLU-UHFFFAOYSA-N
XLogP2.39
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid (CID 21403828) is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid is COc1ccc(-c2nsc(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is XYGGNVBDTVVGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S2/c1-16-8-4-2-7(3-5-8)10-12-11(18-13-10)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 282.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21403828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).