[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone

C15H9FN2O2S2 — CID 53308940

IUPAC[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)n1nc(-c2ccc(F)cc2)sc1=S
InChIInChI=1S/C15H9FN2O2S2/c16-11-5-1-9(2-6-11)13-17-18(15(21)22-13)14(20)10-3-7-12(19)8-4-10/h1-8,19H
InChIKeyNJKKIXKLFMBGST-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.87
Rot. Bonds2

About [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone

[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone (PubChem CID 53308940) has the molecular formula C15H9FN2O2S2 and a molecular weight of 332.38 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone
PubChem CID53308940
Molecular FormulaC15H9FN2O2S2
Molecular Weight332.38 g/mol
Exact Mass332.01
IUPAC Name[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)n1nc(-c2ccc(F)cc2)sc1=S
InChIInChI=1S/C15H9FN2O2S2/c16-11-5-1-9(2-6-11)13-17-18(15(21)22-13)14(20)10-3-7-12(19)8-4-10/h1-8,19H
InChIKeyNJKKIXKLFMBGST-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.87
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 [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone (CID 53308940) is [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)n1nc(-c2ccc(F)cc2)sc1=S.
What is the InChIKey of [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is NJKKIXKLFMBGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2S2/c16-11-5-1-9(2-6-11)13-17-18(15(21)22-13)14(20)10-3-7-12(19)8-4-10/h1-8,19H.
What are the key properties of [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone?
[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 332.38 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 53308940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).