methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium

C20H21N4O4S+ — CID 9242020

IUPACmethyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)cc1
InChIInChI=1S/C20H20N4O4S/c1-3-11-27-18-9-7-15(8-10-18)13-22(2)14-23-20(29)28-19(21-23)16-5-4-6-17(12-16)24(25)26/h3-10,12H,1,11,13-14H2,2H3/p+1
InChIKeyYKYXGODGNMPHOO-UHFFFAOYSA-O
MW413.48 g/mol
LogP3.02
Rot. Bonds9

About methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium

methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 9242020) has the molecular formula C20H21N4O4S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID9242020
Molecular FormulaC20H21N4O4S+
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Namemethyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)cc1
InChIInChI=1S/C20H20N4O4S/c1-3-11-27-18-9-7-15(8-10-18)13-22(2)14-23-20(29)28-19(21-23)16-5-4-6-17(12-16)24(25)26/h3-10,12H,1,11,13-14H2,2H3/p+1
InChIKeyYKYXGODGNMPHOO-UHFFFAOYSA-O
XLogP3.02
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9240848
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9193535
3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
CID 39376854
1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9282578
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 142725456
2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031554
5-ethoxy-2-(3-nitrophenyl)-1,3-oxazole
CID 132589107
trimethyl-[2-[[3-(3-nitrophenyl)indazol-1-yl]methoxy]ethyl]silane
CID 175982890
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
CID 90378892

Frequently Asked Questions

What is the IUPAC name of methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 9242020) is methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)cc1.
What is the InChIKey of methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is YKYXGODGNMPHOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O4S/c1-3-11-27-18-9-7-15(8-10-18)13-22(2)14-23-20(29)28-19(21-23)16-5-4-6-17(12-16)24(25)26/h3-10,12H,1,11,13-14H2,2H3/p+1.
What are the key properties of methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium?
methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 413.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 9242020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).