3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H15N3O2S3 — CID 4067366

IUPAC3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(=S)[nH]c32)cc1
InChIInChI=1S/C19H15N3O2S3/c1-2-24-14-10-8-13(9-11-14)21-16-15(27-19(21)26)17(23)22(18(25)20-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25)
InChIKeyNTBOAYLEESKZEX-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.03
Rot. Bonds4

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

3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4067366) has the molecular formula C19H15N3O2S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4067366
Molecular FormulaC19H15N3O2S3
Molecular Weight413.55 g/mol
Exact Mass413.03
IUPAC Name3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(=S)[nH]c32)cc1
InChIInChI=1S/C19H15N3O2S3/c1-2-24-14-10-8-13(9-11-14)21-16-15(27-19(21)26)17(23)22(18(25)20-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25)
InChIKeyNTBOAYLEESKZEX-UHFFFAOYSA-N
XLogP5.03
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3435670
N,N-diethylethanamine;6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479122
N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479125
3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5157838
6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4068565
3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4067371
6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3436603
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione
CID 4126193
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
CID 45046253
5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3260141
3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4525237
2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5061968

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4067366) is 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(=S)[nH]c32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NTBOAYLEESKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S3/c1-2-24-14-10-8-13(9-11-14)21-16-15(27-19(21)26)17(23)22(18(25)20-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25).
What are the key properties of 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 413.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4067366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).