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

C11H10N2O2S3 — CID 2512392

IUPAC2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccccc1-n1nc(SCC(=O)O)sc1=S
InChIInChI=1S/C11H10N2O2S3/c1-7-4-2-3-5-8(7)13-11(16)18-10(12-13)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeySQDZYOXCAKCAKR-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.15
Rot. Bonds4

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

2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 2512392) has the molecular formula C11H10N2O2S3 and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID2512392
Molecular FormulaC11H10N2O2S3
Molecular Weight298.41 g/mol
Exact Mass297.99
IUPAC Name2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccccc1-n1nc(SCC(=O)O)sc1=S
InChIInChI=1S/C11H10N2O2S3/c1-7-4-2-3-5-8(7)13-11(16)18-10(12-13)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeySQDZYOXCAKCAKR-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 2512392) is 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1ccccc1-n1nc(SCC(=O)O)sc1=S.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SQDZYOXCAKCAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S3/c1-7-4-2-3-5-8(7)13-11(16)18-10(12-13)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2512392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).