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

C10H7FN2O2S3 — CID 3865181

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyRLUNQXFMRDUOAE-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.98
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 3865181) has the molecular formula C10H7FN2O2S3 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID3865181
Molecular FormulaC10H7FN2O2S3
Molecular Weight302.38 g/mol
Exact Mass301.97
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyRLUNQXFMRDUOAE-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 3865181) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is RLUNQXFMRDUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S3/c11-6-1-3-7(4-2-6)13-10(16)18-9(12-13)17-5-8(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 302.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3865181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).