3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C20H16FN3O2S3 — CID 22589827

IUPAC3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3F)c(SC)nc21
InChIInChI=1S/C20H16FN3O2S3/c1-3-26-15-11-7-6-10-14(15)23-17-16(29-20(23)27)18(25)24(19(22-17)28-2)13-9-5-4-8-12(13)21/h4-11H,3H2,1-2H3
InChIKeyWRXRLTXPWLNONO-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.23
Rot. Bonds5

About 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 22589827) has the molecular formula C20H16FN3O2S3 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID22589827
Molecular FormulaC20H16FN3O2S3
Molecular Weight445.57 g/mol
Exact Mass445.04
IUPAC Name3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3F)c(SC)nc21
InChIInChI=1S/C20H16FN3O2S3/c1-3-26-15-11-7-6-10-14(15)23-17-16(29-20(23)27)18(25)24(19(22-17)28-2)13-9-5-4-8-12(13)21/h4-11H,3H2,1-2H3
InChIKeyWRXRLTXPWLNONO-UHFFFAOYSA-N
XLogP5.23
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-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-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 22589827) is 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3F)c(SC)nc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WRXRLTXPWLNONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S3/c1-3-26-15-11-7-6-10-14(15)23-17-16(29-20(23)27)18(25)24(19(22-17)28-2)13-9-5-4-8-12(13)21/h4-11H,3H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 445.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 22589827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).