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

C19H15N3O2S3 — CID 5191112

IUPAC6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2C)c1=O
InChIInChI=1S/C19H15N3O2S3/c1-11-7-3-4-8-12(11)21-16-15(27-19(21)26)17(23)22(18(25)20-16)13-9-5-6-10-14(13)24-2/h3-10H,1-2H3,(H,20,25)
InChIKeyMJVUHJPNTJMSAN-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.95
Rot. Bonds3

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

6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5191112) has the molecular formula C19H15N3O2S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID5191112
Molecular FormulaC19H15N3O2S3
Molecular Weight413.55 g/mol
Exact Mass413.03
IUPAC Name6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2C)c1=O
InChIInChI=1S/C19H15N3O2S3/c1-11-7-3-4-8-12(11)21-16-15(27-19(21)26)17(23)22(18(25)20-16)13-9-5-6-10-14(13)24-2/h3-10H,1-2H3,(H,20,25)
InChIKeyMJVUHJPNTJMSAN-UHFFFAOYSA-N
XLogP4.95
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5191112) is 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2C)c1=O.
What is the InChIKey of 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MJVUHJPNTJMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S3/c1-11-7-3-4-8-12(11)21-16-15(27-19(21)26)17(23)22(18(25)20-16)13-9-5-6-10-14(13)24-2/h3-10H,1-2H3,(H,20,25).
What are the key properties of 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(2-methoxyphenyl)-3-(2-methylphenyl)-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 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5191112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).