[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium

C15H19ClN3O3S2+ — CID 9243397

IUPAC[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
SMILESCC[NH+](Cn1nc(-c2cccc(Cl)c2)oc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClN3O3S2/c1-2-18(13-6-7-24(20,21)9-13)10-19-15(23)22-14(17-19)11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3/p+1/t13-/m0/s1
InChIKeyHOWBKKTVLLFINE-ZDUSSCGKSA-O
MW388.92 g/mol
LogP1.58
Rot. Bonds5

About [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium

[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium (PubChem CID 9243397) has the molecular formula C15H19ClN3O3S2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
PubChem CID9243397
Molecular FormulaC15H19ClN3O3S2+
Molecular Weight388.92 g/mol
Exact Mass388.06
IUPAC Name[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
SMILESCC[NH+](Cn1nc(-c2cccc(Cl)c2)oc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClN3O3S2/c1-2-18(13-6-7-24(20,21)9-13)10-19-15(23)22-14(17-19)11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3/p+1/t13-/m0/s1
InChIKeyHOWBKKTVLLFINE-ZDUSSCGKSA-O
XLogP1.58
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
The IUPAC name of [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium (CID 9243397) is [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium.
What is the SMILES notation for [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
The canonical SMILES for [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium is CC[NH+](Cn1nc(-c2cccc(Cl)c2)oc1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
The InChIKey is HOWBKKTVLLFINE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H18ClN3O3S2/c1-2-18(13-6-7-24(20,21)9-13)10-19-15(23)22-14(17-19)11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3/p+1/t13-/m0/s1.
What are the key properties of [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium has a molecular weight of 388.92 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium is sourced from PubChem (CID 9243397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).