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

C21H19N3OS3 — CID 4068577

IUPAC3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H19N3OS3/c1-12-9-10-16(14(3)11-12)23-18-17(28-21(23)26)19(25)24(20(22-18)27-4)15-8-6-5-7-13(15)2/h5-11H,1-4H3
InChIKeyRKNCFDHHSCQVAV-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.61
Rot. Bonds3

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

3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4068577) has the molecular formula C21H19N3OS3 and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4068577
Molecular FormulaC21H19N3OS3
Molecular Weight425.60 g/mol
Exact Mass425.07
IUPAC Name3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H19N3OS3/c1-12-9-10-16(14(3)11-12)23-18-17(28-21(23)26)19(25)24(20(22-18)27-4)15-8-6-5-7-13(15)2/h5-11H,1-4H3
InChIKeyRKNCFDHHSCQVAV-UHFFFAOYSA-N
XLogP5.61
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
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 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4068577) is 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)n1-c1ccccc1C.
What is the InChIKey of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RKNCFDHHSCQVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS3/c1-12-9-10-16(14(3)11-12)23-18-17(28-21(23)26)19(25)24(20(22-18)27-4)15-8-6-5-7-13(15)2/h5-11H,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 425.60 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4068577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).