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

C19H17N4O6S- — CID 54730999

IUPAC3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1[c-]cc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O6S/c1-3-16(17(24)20-12-4-6-14(7-5-12)23(26)27)30-18-19(25)29-21-22(18)13-8-10-15(28-2)11-9-13/h4,6-11,16,25H,3H2,1-2H3,(H,20,24)/p-1
InChIKeyLHFPTQVGVBAOMN-UHFFFAOYSA-M
MW429.43 g/mol
LogP2.25
Rot. Bonds8

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

3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate (PubChem CID 54730999) has the molecular formula C19H17N4O6S- and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
PubChem CID54730999
Molecular FormulaC19H17N4O6S-
Molecular Weight429.43 g/mol
Exact Mass429.09
IUPAC Name3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1[c-]cc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O6S/c1-3-16(17(24)20-12-4-6-14(7-5-12)23(26)27)30-18-19(25)29-21-22(18)13-8-10-15(28-2)11-9-13/h4,6-11,16,25H,3H2,1-2H3,(H,20,24)/p-1
InChIKeyLHFPTQVGVBAOMN-UHFFFAOYSA-M
XLogP2.25
TPSA134.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
4-[1-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293631
4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293629
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
3-methyl-4-[2-[(4-nitrobenzene-6-id-1-yl)amino]-2-oxoethyl]sulfanyloxadiazol-3-ium-5-olate
CID 54730984
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292679
4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292711
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)butanamide
CID 23772316

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate (CID 54730999) is 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1[c-]cc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The InChIKey is LHFPTQVGVBAOMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O6S/c1-3-16(17(24)20-12-4-6-14(7-5-12)23(26)27)30-18-19(25)29-21-22(18)13-8-10-15(28-2)11-9-13/h4,6-11,16,25H,3H2,1-2H3,(H,20,24)/p-1.
What are the key properties of 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate has a molecular weight of 429.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[1-[(4-nitrobenzene-6-id-1-yl)amino]-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 54730999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).