4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C18H17N3O4S — CID 53291407

IUPAC4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCCOc1ccc(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-2-24-15-10-8-13(9-11-15)19-16(22)12-26-17-18(23)25-20-21(17)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H-,19,20,22,23)
InChIKeyISEDCRGSMNLGCF-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.15
Rot. Bonds7

About 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53291407) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53291407
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCCOc1ccc(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-2-24-15-10-8-13(9-11-15)19-16(22)12-26-17-18(23)25-20-21(17)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H-,19,20,22,23)
InChIKeyISEDCRGSMNLGCF-UHFFFAOYSA-N
XLogP2.15
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291445
N-(4-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591885
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 4526009
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293779
N-(4-ethoxyphenyl)-2-phenacylsulfanylacetamide
CID 23408886
N-(4-ethoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 60864053
N-(4-ethoxyphenyl)-3,3-diphenylpropanamide
CID 836173
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
N-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4789081
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53291407) is 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCOc1ccc(NC(=O)CSc2c([O-])on[n+]2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is ISEDCRGSMNLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-2-24-15-10-8-13(9-11-15)19-16(22)12-26-17-18(23)25-20-21(17)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H-,19,20,22,23).
What are the key properties of 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 371.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).