N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C22H20N4O3S3 — CID 135951341

IUPACN-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H20N4O3S3/c1-3-29-15-10-8-14(9-11-15)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyUEXXQJXUFFTSEM-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.94
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135951341) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID135951341
Molecular FormulaC22H20N4O3S3
Molecular Weight484.63 g/mol
Exact Mass484.07
IUPAC NameN-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H20N4O3S3/c1-3-29-15-10-8-14(9-11-15)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyUEXXQJXUFFTSEM-UHFFFAOYSA-N
XLogP4.94
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951345
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
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 136741607
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135506854
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
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
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
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-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951254
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 136637521
3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135446495
2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5061968

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is UEXXQJXUFFTSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-3-29-15-10-8-14(9-11-15)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 484.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135951341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).