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

C19H21N4O5S+ — CID 9240848

IUPAC(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)c(OC)c1
InChIInChI=1S/C19H20N4O5S/c1-21(11-14-7-8-16(26-2)10-17(14)27-3)12-22-19(29)28-18(20-22)13-5-4-6-15(9-13)23(24)25/h4-10H,11-12H2,1-3H3/p+1
InChIKeyGBJMRBIYXMBQRP-UHFFFAOYSA-O
MW417.47 g/mol
LogP2.47
Rot. Bonds8

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

(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (PubChem CID 9240848) has the molecular formula C19H21N4O5S+ and a molecular weight of 417.47 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
PubChem CID9240848
Molecular FormulaC19H21N4O5S+
Molecular Weight417.47 g/mol
Exact Mass417.12
IUPAC Name(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)c(OC)c1
InChIInChI=1S/C19H20N4O5S/c1-21(11-14-7-8-16(26-2)10-17(14)27-3)12-22-19(29)28-18(20-22)13-5-4-6-15(9-13)23(24)25/h4-10H,11-12H2,1-3H3/p+1
InChIKeyGBJMRBIYXMBQRP-UHFFFAOYSA-O
XLogP2.47
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9242020
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
N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 142725456
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene
CID 61269650
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The IUPAC name of (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium (CID 9240848) is (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is COc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
The InChIKey is GBJMRBIYXMBQRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O5S/c1-21(11-14-7-8-16(26-2)10-17(14)27-3)12-22-19(29)28-18(20-22)13-5-4-6-15(9-13)23(24)25/h4-10H,11-12H2,1-3H3/p+1.
What are the key properties of (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium?
(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium has a molecular weight of 417.47 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium is sourced from PubChem (CID 9240848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).