5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione

C15H18ClN3O3S2 — CID 9243398

IUPAC5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCN(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/t13-/m0/s1
InChIKeyHOWBKKTVLLFINE-ZDUSSCGKSA-N
MW387.91 g/mol
LogP2.99
Rot. Bonds5

About 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione

5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9243398) has the molecular formula C15H18ClN3O3S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9243398
Molecular FormulaC15H18ClN3O3S2
Molecular Weight387.91 g/mol
Exact Mass387.05
IUPAC Name5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCN(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/t13-/m0/s1
InChIKeyHOWBKKTVLLFINE-ZDUSSCGKSA-N
XLogP2.99
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
5-(3-chlorophenyl)-3-[[cyclopropylmethyl(methyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 60579133
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42926861
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione (CID 9243398) is 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione is CCN(Cn1nc(-c2cccc(Cl)c2)oc1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is HOWBKKTVLLFINE-ZDUSSCGKSA-N. 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/t13-/m0/s1.
What are the key properties of 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione?
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 387.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9243398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).