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

C12H10N2O3S2 — CID 90666519

IUPAC4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid
SMILESCc1nnc(SCC(=O)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C12H10N2O3S2/c1-7-13-14-12(19-7)18-6-10(15)8-2-4-9(5-3-8)11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyDOEISKTZODDJPZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.52
Rot. Bonds5

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

4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid (PubChem CID 90666519) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid
PubChem CID90666519
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid
SMILESCc1nnc(SCC(=O)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C12H10N2O3S2/c1-7-13-14-12(19-7)18-6-10(15)8-2-4-9(5-3-8)11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyDOEISKTZODDJPZ-UHFFFAOYSA-N
XLogP2.52
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid?
The IUPAC name of 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid (CID 90666519) is 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid?
The canonical SMILES for 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid is Cc1nnc(SCC(=O)c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid?
The InChIKey is DOEISKTZODDJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-7-13-14-12(19-7)18-6-10(15)8-2-4-9(5-3-8)11(16)17/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid?
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid has a molecular weight of 294.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzoic acid is sourced from PubChem (CID 90666519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).