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

C16H12BrN3O3S — CID 53291355

IUPAC4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CSc1c([O-])on[n+]1-c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O3S/c17-12-8-4-5-9-13(12)18-14(21)10-24-15-16(22)23-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H-,18,19,21,22)
InChIKeyKGIKYTBGFCDCAN-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.52
Rot. Bonds5

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

4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53291355) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53291355
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CSc1c([O-])on[n+]1-c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O3S/c17-12-8-4-5-9-13(12)18-14(21)10-24-15-16(22)23-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H-,18,19,21,22)
InChIKeyKGIKYTBGFCDCAN-UHFFFAOYSA-N
XLogP2.52
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.52
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-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291393
4-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291783
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
4-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292187
N-(2-bromophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1143775
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2171104
N-(2-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2340829
N-(2-bromophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737898

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53291355) is 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is O=C(CSc1c([O-])on[n+]1-c1ccccc1)Nc1ccccc1Br.
What is the InChIKey of 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is KGIKYTBGFCDCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c17-12-8-4-5-9-13(12)18-14(21)10-24-15-16(22)23-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H-,18,19,21,22).
What are the key properties of 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 406.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).