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

C19H15N3O2S3 — CID 3261567

IUPAC6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-n1c(SC)nc2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C19H15N3O2S3/c1-24-14-11-7-6-10-13(14)22-17(23)15-16(20-18(22)26-2)21(19(25)27-15)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyHJMDBLIWBGWURI-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.70
Rot. Bonds4

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

6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3261567) has the molecular formula C19H15N3O2S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3261567
Molecular FormulaC19H15N3O2S3
Molecular Weight413.55 g/mol
Exact Mass413.03
IUPAC Name6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-n1c(SC)nc2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C19H15N3O2S3/c1-24-14-11-7-6-10-13(14)22-17(23)15-16(20-18(22)26-2)21(19(25)27-15)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyHJMDBLIWBGWURI-UHFFFAOYSA-N
XLogP4.70
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.70
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 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3261567) is 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccccc1-n1c(SC)nc2c(sc(=S)n2-c2ccccc2)c1=O.
What is the InChIKey of 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HJMDBLIWBGWURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S3/c1-24-14-11-7-6-10-13(14)22-17(23)15-16(20-18(22)26-2)21(19(25)27-15)12-8-4-3-5-9-12/h3-11H,1-2H3.
What are the key properties of 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 413.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-5-methylsulfanyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3261567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).