3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one

C13H9FN2O2S2 — CID 137109020

IUPAC3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
SMILESCCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S
InChIInChI=1S/C13H9FN2O2S2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17/h3-5,18H,2H2,1H3
InChIKeyKVTSGBDXFFYRGZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.50
Rot. Bonds2

About 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one

3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one (PubChem CID 137109020) has the molecular formula C13H9FN2O2S2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one.

Molecular Properties

Compound Name3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
PubChem CID137109020
Molecular FormulaC13H9FN2O2S2
Molecular Weight308.36 g/mol
Exact Mass308.01
IUPAC Name3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one
SMILESCCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S
InChIInChI=1S/C13H9FN2O2S2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17/h3-5,18H,2H2,1H3
InChIKeyKVTSGBDXFFYRGZ-UHFFFAOYSA-N
XLogP1.50
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one 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 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
The IUPAC name of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one (CID 137109020) is 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one.
What is the SMILES notation for 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
The canonical SMILES for 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one is CCn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S.
What is the InChIKey of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
The InChIKey is KVTSGBDXFFYRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S2/c1-2-16-12(18)10(20-13(16)19)9-7-5-6(14)3-4-8(7)15-11(9)17/h3-5,18H,2H2,1H3.
What are the key properties of 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one?
3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one has a molecular weight of 308.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-fluoroindol-2-one is sourced from PubChem (CID 137109020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).