3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate

C11H9N4O5S- — CID 54730984

IUPAC3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCC(=O)Nc1[c-]cc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O5S/c1-14-10(11(17)20-13-14)21-6-9(16)12-7-2-4-8(5-3-7)15(18)19/h2,4-5,17H,6H2,1H3,(H,12,16)/p-1
InChIKeyYPZPEZKUYUIRDH-UHFFFAOYSA-M
MW309.28 g/mol
LogP0.01
Rot. Bonds5

About 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate

3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate (PubChem CID 54730984) has the molecular formula C11H9N4O5S- and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate
PubChem CID54730984
Molecular FormulaC11H9N4O5S-
Molecular Weight309.28 g/mol
Exact Mass309.03
IUPAC Name3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1SCC(=O)Nc1[c-]cc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O5S/c1-14-10(11(17)20-13-14)21-6-9(16)12-7-2-4-8(5-3-7)15(18)19/h2,4-5,17H,6H2,1H3,(H,12,16)/p-1
InChIKeyYPZPEZKUYUIRDH-UHFFFAOYSA-M
XLogP0.01
TPSA125.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 54731001
3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate
CID 53293755
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291333
4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293673
4-[3-(2,3-dichloroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293685
4-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292199
4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293779
4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292197
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 115610123
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate (CID 54730984) is 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1SCC(=O)Nc1[c-]cc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate?
The InChIKey is YPZPEZKUYUIRDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N4O5S/c1-14-10(11(17)20-13-14)21-6-9(16)12-7-2-4-8(5-3-7)15(18)19/h2,4-5,17H,6H2,1H3,(H,12,16)/p-1.
What are the key properties of 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate?
3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate has a molecular weight of 309.28 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 54730984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).