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

C20H17N3OS3 — CID 3650168

IUPAC3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C20H17N3OS3/c1-12-8-10-14(11-9-12)22-18(24)16-17(21-19(22)26-3)23(20(25)27-16)15-7-5-4-6-13(15)2/h4-11H,1-3H3
InChIKeyZJLKHUPGNJZOLL-UHFFFAOYSA-N
MW411.58 g/mol
LogP5.31
Rot. Bonds3

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

3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3650168) has the molecular formula C20H17N3OS3 and a molecular weight of 411.58 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3650168
Molecular FormulaC20H17N3OS3
Molecular Weight411.58 g/mol
Exact Mass411.05
IUPAC Name3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C20H17N3OS3/c1-12-8-10-14(11-9-12)22-18(24)16-17(21-19(22)26-3)23(20(25)27-16)15-7-5-4-6-13(15)2/h4-11H,1-3H3
InChIKeyZJLKHUPGNJZOLL-UHFFFAOYSA-N
XLogP5.31
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4068577
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308490
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
3-(2,5-dimethoxyphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4063429
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479115
3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4525227
ethyl 4-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
CID 3437140
3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5005020
3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5060516
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4256734
N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 5005021

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3650168) is 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZJLKHUPGNJZOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS3/c1-12-8-10-14(11-9-12)22-18(24)16-17(21-19(22)26-3)23(20(25)27-16)15-7-5-4-6-13(15)2/h4-11H,1-3H3.
What are the key properties of 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 411.58 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3650168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).