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

C21H17N3O3S3 — CID 135446495

IUPAC3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C21H17N3O3S3/c1-2-27-16-11-7-6-10-14(16)24-18-17(30-21(24)28)19(26)23-20(22-18)29-12-15(25)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,23,26)
InChIKeyYPHUHZURUBFCES-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.88
Rot. Bonds7

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

3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135446495) has the molecular formula C21H17N3O3S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135446495
Molecular FormulaC21H17N3O3S3
Molecular Weight455.59 g/mol
Exact Mass455.04
IUPAC Name3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C21H17N3O3S3/c1-2-27-16-11-7-6-10-14(16)24-18-17(30-21(24)28)19(26)23-20(22-18)29-12-15(25)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,23,26)
InChIKeyYPHUHZURUBFCES-UHFFFAOYSA-N
XLogP4.88
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-phenacylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3552858
N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951341
N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135468402
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135951232
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479115
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135904896
3-(2-ethoxyphenyl)-6-(2-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 22589827
2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 135909320
N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951404
N-[(2-chlorophenyl)methyl]-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951319

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135446495) is 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)c3ccccc3)nc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YPHUHZURUBFCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S3/c1-2-27-16-11-7-6-10-14(16)24-18-17(30-21(24)28)19(26)23-20(22-18)29-12-15(25)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,23,26).
What are the key properties of 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 455.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135446495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).