tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H15FN2O2S3 — CID 2493751

IUPACtert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C14H15FN2O2S3/c1-14(2,3)19-11(18)8-21-12-16-17(13(20)22-12)10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3
InChIKeySOQALUSDEFNDJX-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2493751) has the molecular formula C14H15FN2O2S3 and a molecular weight of 358.49 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2493751
Molecular FormulaC14H15FN2O2S3
Molecular Weight358.49 g/mol
Exact Mass358.03
IUPAC Nametert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C14H15FN2O2S3/c1-14(2,3)19-11(18)8-21-12-16-17(13(20)22-12)10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3
InChIKeySOQALUSDEFNDJX-UHFFFAOYSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2493751) is tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SOQALUSDEFNDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S3/c1-14(2,3)19-11(18)8-21-12-16-17(13(20)22-12)10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 358.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2493751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).