3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid

C12H12N2O3S2 — CID 21276487

IUPAC3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid
SMILESCOc1ccc(-c2snnc2SCCC(=O)O)cc1
InChIInChI=1S/C12H12N2O3S2/c1-17-9-4-2-8(3-5-9)11-12(13-14-19-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyQBBCLOQHUUCEDA-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.78
Rot. Bonds6

About 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid

3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid (PubChem CID 21276487) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid
PubChem CID21276487
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid
SMILESCOc1ccc(-c2snnc2SCCC(=O)O)cc1
InChIInChI=1S/C12H12N2O3S2/c1-17-9-4-2-8(3-5-9)11-12(13-14-19-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyQBBCLOQHUUCEDA-UHFFFAOYSA-N
XLogP2.78
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid (CID 21276487) is 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid is COc1ccc(-c2snnc2SCCC(=O)O)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid?
The InChIKey is QBBCLOQHUUCEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-17-9-4-2-8(3-5-9)11-12(13-14-19-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid?
3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)thiadiazol-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 21276487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).