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

C26H19N3O2S3 — CID 3308487

IUPAC3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C26H19N3O2S3/c1-17-10-8-9-15-20(17)29-23-22(34-26(29)32)24(31)28(19-13-6-3-7-14-19)25(27-23)33-16-21(30)18-11-4-2-5-12-18/h2-15H,16H2,1H3
InChIKeyUXAGSYOWELKNSR-UHFFFAOYSA-N
MW501.66 g/mol
LogP6.25
Rot. Bonds6

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

3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3308487) has the molecular formula C26H19N3O2S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3308487
Molecular FormulaC26H19N3O2S3
Molecular Weight501.66 g/mol
Exact Mass501.06
IUPAC Name3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C26H19N3O2S3/c1-17-10-8-9-15-20(17)29-23-22(34-26(29)32)24(31)28(19-13-6-3-7-14-19)25(27-23)33-16-21(30)18-11-4-2-5-12-18/h2-15H,16H2,1H3
InChIKeyUXAGSYOWELKNSR-UHFFFAOYSA-N
XLogP6.25
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308490
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-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5060516
5-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5061883
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3552858
3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3650168
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
5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46503149
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
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
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5047995
2-[[3-(3,4-dimethylphenyl)-6-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 5071140

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3308487) is 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)nc21.
What is the InChIKey of 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UXAGSYOWELKNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S3/c1-17-10-8-9-15-20(17)29-23-22(34-26(29)32)24(31)28(19-13-6-3-7-14-19)25(27-23)33-16-21(30)18-11-4-2-5-12-18/h2-15H,16H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 501.66 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3308487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).