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

C26H19F2N3O2S3 — CID 3552853

IUPAC3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc21
InChIInChI=1S/C26H19F2N3O2S3/c1-2-33-21-9-4-3-8-20(21)31-23-22(36-26(31)34)24(32)30(19-12-10-17(27)11-13-19)25(29-23)35-15-16-6-5-7-18(28)14-16/h3-14H,2,15H2,1H3
InChIKeyADVLRBMTZYZIDH-UHFFFAOYSA-N
MW539.65 g/mol
LogP6.94
Rot. Bonds7

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

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3552853) has the molecular formula C26H19F2N3O2S3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3552853
Molecular FormulaC26H19F2N3O2S3
Molecular Weight539.65 g/mol
Exact Mass539.06
IUPAC Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc21
InChIInChI=1S/C26H19F2N3O2S3/c1-2-33-21-9-4-3-8-20(21)31-23-22(36-26(31)34)24(32)30(19-12-10-17(27)11-13-19)25(29-23)35-15-16-6-5-7-18(28)14-16/h3-14H,2,15H2,1H3
InChIKeyADVLRBMTZYZIDH-UHFFFAOYSA-N
XLogP6.94
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3552853) is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ADVLRBMTZYZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O2S3/c1-2-33-21-9-4-3-8-20(21)31-23-22(36-26(31)34)24(32)30(19-12-10-17(27)11-13-19)25(29-23)35-15-16-6-5-7-18(28)14-16/h3-14H,2,15H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 539.65 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).