4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C17H13N4O5S- — CID 54731001

IUPAC4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CCSc1c([O-])on[n+]1-c1ccccc1)Nc1[c-]cc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O5S/c22-15(18-12-6-8-14(9-7-12)21(24)25)10-11-27-16-17(23)26-19-20(16)13-4-2-1-3-5-13/h1-6,8-9,23H,10-11H2,(H,18,22)/p-1
InChIKeyMEWMWQGBPUNGAB-UHFFFAOYSA-M
MW385.38 g/mol
LogP1.85
Rot. Bonds7

About 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 54731001) has the molecular formula C17H13N4O5S- and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID54731001
Molecular FormulaC17H13N4O5S-
Molecular Weight385.38 g/mol
Exact Mass385.06
IUPAC Name4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CCSc1c([O-])on[n+]1-c1ccccc1)Nc1[c-]cc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O5S/c22-15(18-12-6-8-14(9-7-12)21(24)25)10-11-27-16-17(23)26-19-20(16)13-4-2-1-3-5-13/h1-6,8-9,23H,10-11H2,(H,18,22)/p-1
InChIKeyMEWMWQGBPUNGAB-UHFFFAOYSA-M
XLogP1.85
TPSA125.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.85
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

3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate
CID 54730984
4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293399
4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293567
4-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293465
4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293483
3-methyl-4-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]sulfanyloxadiazol-3-ium-5-olate
CID 53293755
4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291727
4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291355
4-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293475
4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291393
4-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293713
4-[3-(2,6-dimethylanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293673

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 54731001) is 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is O=C(CCSc1c([O-])on[n+]1-c1ccccc1)Nc1[c-]cc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is MEWMWQGBPUNGAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N4O5S/c22-15(18-12-6-8-14(9-7-12)21(24)25)10-11-27-16-17(23)26-19-20(16)13-4-2-1-3-5-13/h1-6,8-9,23H,10-11H2,(H,18,22)/p-1.
What are the key properties of 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 385.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 54731001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).