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

C22H20N4O3S3 — CID 135951254

IUPACN-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H20N4O3S3/c1-3-13-7-9-14(10-8-13)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)15-5-4-6-16(11-15)29-2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyHZEVYUNICIXBFY-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.81
Rot. Bonds7

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

N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135951254) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID135951254
Molecular FormulaC22H20N4O3S3
Molecular Weight484.63 g/mol
Exact Mass484.07
IUPAC NameN-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H20N4O3S3/c1-3-13-7-9-14(10-8-13)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)15-5-4-6-16(11-15)29-2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyHZEVYUNICIXBFY-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 135521995
N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951256
N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135885764
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-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
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
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-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951416
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135908835
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
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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3cccc(OC)c3)c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is HZEVYUNICIXBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-3-13-7-9-14(10-8-13)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)15-5-4-6-16(11-15)29-2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-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 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135951254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).