4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C10H9N3O3S — CID 53291727

IUPAC4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESNC(=O)CSc1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C10H9N3O3S/c11-8(14)6-17-9-10(15)16-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H2-,11,12,14,15)
InChIKeyXWXLWLOMMKZFCI-UHFFFAOYSA-N
MW251.27 g/mol
LogP-0.40
Rot. Bonds4

About 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53291727) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53291727
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESNC(=O)CSc1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C10H9N3O3S/c11-8(14)6-17-9-10(15)16-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H2-,11,12,14,15)
InChIKeyXWXLWLOMMKZFCI-UHFFFAOYSA-N
XLogP-0.40
TPSA96.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291407
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291728
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292603
4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292843
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
4-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293465
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate
CID 16755906
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53294165
4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
CID 12519713
2-(1,2-benzoxazol-3-ylsulfanyl)acetamide
CID 54541445

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53291727) is 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate is NC(=O)CSc1c([O-])on[n+]1-c1ccccc1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is XWXLWLOMMKZFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c11-8(14)6-17-9-10(15)16-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H2-,11,12,14,15).
What are the key properties of 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 251.27 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).