2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C23H22N4O3S2 — CID 1435337

IUPAC2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)cc4)o3)cs2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-3-29-19-10-8-17(9-11-19)24-22-25-18(13-31-22)12-21-26-27-23(30-21)32-14-20(28)16-6-4-15(2)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H,24,25)
InChIKeyRAOADMXNHJHFIO-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.54
Rot. Bonds10

About 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 1435337) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID1435337
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)cc4)o3)cs2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-3-29-19-10-8-17(9-11-19)24-22-25-18(13-31-22)12-21-26-27-23(30-21)32-14-20(28)16-6-4-15(2)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H,24,25)
InChIKeyRAOADMXNHJHFIO-UHFFFAOYSA-N
XLogP5.54
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 1435337) is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)cc4)o3)cs2)cc1.
What is the InChIKey of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is RAOADMXNHJHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-3-29-19-10-8-17(9-11-19)24-22-25-18(13-31-22)12-21-26-27-23(30-21)32-14-20(28)16-6-4-15(2)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 466.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 1435337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).