N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C24H20N4O2S2 — CID 4233354

IUPACN-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCCOc1ccccc1NC(=O)C(Sc1nnc2sc3ccccc3n12)c1ccccc1
InChIInChI=1S/C24H20N4O2S2/c1-2-30-19-14-8-6-12-17(19)25-22(29)21(16-10-4-3-5-11-16)32-24-27-26-23-28(24)18-13-7-9-15-20(18)31-23/h3-15,21H,2H2,1H3,(H,25,29)
InChIKeyBHYBJEBUHPYEIQ-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.81
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 4233354) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID4233354
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC NameN-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESCCOc1ccccc1NC(=O)C(Sc1nnc2sc3ccccc3n12)c1ccccc1
InChIInChI=1S/C24H20N4O2S2/c1-2-30-19-14-8-6-12-17(19)25-22(29)21(16-10-4-3-5-11-16)32-24-27-26-23-28(24)18-13-7-9-15-20(18)31-23/h3-15,21H,2H2,1H3,(H,25,29)
InChIKeyBHYBJEBUHPYEIQ-UHFFFAOYSA-N
XLogP5.81
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-benzylimidazol-2-yl)sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16580437
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40833893
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)sulfanyl-2-phenylacetamide
CID 7228798
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16604084
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 55368874
methyl 2-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 18078996
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539497
N-(2-ethoxyphenyl)-2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3714253
(2R)-N-(2-ethoxyphenyl)-2-(4-methoxyphenyl)sulfanyl-2-phenylacetamide
CID 8907250
N-(2-ethoxyphenyl)-2-phenyl-2-quinolin-4-ylsulfanylacetamide
CID 56583498
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539544
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 7464564

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 4233354) is N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is CCOc1ccccc1NC(=O)C(Sc1nnc2sc3ccccc3n12)c1ccccc1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is BHYBJEBUHPYEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-2-30-19-14-8-6-12-17(19)25-22(29)21(16-10-4-3-5-11-16)32-24-27-26-23-28(24)18-13-7-9-15-20(18)31-23/h3-15,21H,2H2,1H3,(H,25,29).
What are the key properties of N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 460.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 4233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).