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

C26H19FN4O4S3 — CID 3552856

IUPAC3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C26H19FN4O4S3/c1-2-35-21-9-4-3-8-20(21)30-23-22(38-26(30)36)24(32)29(18-12-10-17(27)11-13-18)25(28-23)37-15-16-6-5-7-19(14-16)31(33)34/h3-14H,2,15H2,1H3
InChIKeyOCUJGTOAKVWYGS-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.71
Rot. Bonds8

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

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3552856) has the molecular formula C26H19FN4O4S3 and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3552856
Molecular FormulaC26H19FN4O4S3
Molecular Weight566.66 g/mol
Exact Mass566.06
IUPAC Name3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C26H19FN4O4S3/c1-2-35-21-9-4-3-8-20(21)30-23-22(38-26(30)36)24(32)29(18-12-10-17(27)11-13-18)25(28-23)37-15-16-6-5-7-19(14-16)31(33)34/h3-14H,2,15H2,1H3
InChIKeyOCUJGTOAKVWYGS-UHFFFAOYSA-N
XLogP6.71
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3552856) is 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)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-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OCUJGTOAKVWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4S3/c1-2-35-21-9-4-3-8-20(21)30-23-22(38-26(30)36)24(32)29(18-12-10-17(27)11-13-18)25(28-23)37-15-16-6-5-7-19(14-16)31(33)34/h3-14H,2,15H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 566.66 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3552856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).