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

C21H19N3O3S3 — CID 95921392

IUPAC3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c(=O)n2C)c1
InChIInChI=1S/C21H19N3O3S3/c1-23-19(25)17-18(22-20(23)29-12-13-6-4-8-15(10-13)26-2)24(21(28)30-17)14-7-5-9-16(11-14)27-3/h4-11H,12H2,1-3H3
InChIKeyVGBIEJPNNHJONQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.82
Rot. Bonds6

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

3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 95921392) has the molecular formula C21H19N3O3S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID95921392
Molecular FormulaC21H19N3O3S3
Molecular Weight457.60 g/mol
Exact Mass457.06
IUPAC Name3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c(=O)n2C)c1
InChIInChI=1S/C21H19N3O3S3/c1-23-19(25)17-18(22-20(23)29-12-13-6-4-8-15(10-13)26-2)24(21(28)30-17)14-7-5-9-16(11-14)27-3/h4-11H,12H2,1-3H3
InChIKeyVGBIEJPNNHJONQ-UHFFFAOYSA-N
XLogP4.82
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 98485983
3-(4-chlorophenyl)-6-methyl-5-[(4-methylphenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921350
5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3285862
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
ethyl 4-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-3-oxobutanoate
CID 3622274
5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3642996
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46287737
N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951254
3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3511846
6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7328016
3,6-bis(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3655034
2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3549996

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 95921392) is 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1cccc(CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c(=O)n2C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VGBIEJPNNHJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S3/c1-23-19(25)17-18(22-20(23)29-12-13-6-4-8-15(10-13)26-2)24(21(28)30-17)14-7-5-9-16(11-14)27-3/h4-11H,12H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 457.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 95921392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).