[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium

C16H15ClN3O3S2+ — CID 9171738

IUPAC[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(Cl)s1)Cn1nc(-c2ccc3c(c2)OCO3)oc1=S
InChIInChI=1S/C16H14ClN3O3S2/c1-19(7-11-3-5-14(17)25-11)8-20-16(24)23-15(18-20)10-2-4-12-13(6-10)22-9-21-12/h2-6H,7-9H2,1H3/p+1
InChIKeyPUTXZNXPOMXROI-UHFFFAOYSA-O
MW396.90 g/mol
LogP2.99
Rot. Bonds5

About [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium

[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium (PubChem CID 9171738) has the molecular formula C16H15ClN3O3S2+ and a molecular weight of 396.90 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
PubChem CID9171738
Molecular FormulaC16H15ClN3O3S2+
Molecular Weight396.90 g/mol
Exact Mass396.02
IUPAC Name[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(Cl)s1)Cn1nc(-c2ccc3c(c2)OCO3)oc1=S
InChIInChI=1S/C16H14ClN3O3S2/c1-19(7-11-3-5-14(17)25-11)8-20-16(24)23-15(18-20)10-2-4-12-13(6-10)22-9-21-12/h2-6H,7-9H2,1H3/p+1
InChIKeyPUTXZNXPOMXROI-UHFFFAOYSA-O
XLogP2.99
TPSA53.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thione
CID 11925117
5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 43063656
5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280243
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 2108689
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 2635943
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787168
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium (CID 9171738) is [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium is C[NH+](Cc1ccc(Cl)s1)Cn1nc(-c2ccc3c(c2)OCO3)oc1=S.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The InChIKey is PUTXZNXPOMXROI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14ClN3O3S2/c1-19(7-11-3-5-14(17)25-11)8-20-16(24)23-15(18-20)10-2-4-12-13(6-10)22-9-21-12/h2-6H,7-9H2,1H3/p+1.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium has a molecular weight of 396.90 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9171738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).