3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione

C19H15N3OS3 — CID 8580973

IUPAC3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESCc1ccccc1-n1nc(SCc2cc(-c3ccccc3)on2)sc1=S
InChIInChI=1S/C19H15N3OS3/c1-13-7-5-6-10-16(13)22-19(24)26-18(20-22)25-12-15-11-17(23-21-15)14-8-3-2-4-9-14/h2-11H,12H2,1H3
InChIKeyHUFFZHXREVHRJF-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.92
Rot. Bonds5

About 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione

3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (PubChem CID 8580973) has the molecular formula C19H15N3OS3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
PubChem CID8580973
Molecular FormulaC19H15N3OS3
Molecular Weight397.55 g/mol
Exact Mass397.04
IUPAC Name3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESCc1ccccc1-n1nc(SCc2cc(-c3ccccc3)on2)sc1=S
InChIInChI=1S/C19H15N3OS3/c1-13-7-5-6-10-16(13)22-19(24)26-18(20-22)25-12-15-11-17(23-21-15)14-8-3-2-4-9-14/h2-11H,12H2,1H3
InChIKeyHUFFZHXREVHRJF-UHFFFAOYSA-N
XLogP5.92
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.92
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

3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 8577228
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7607810
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608877
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 18147442
1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 7608128
N-[(2R)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7607875
(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7608324
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608064
N-[(1S,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608070
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608087
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11909337

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (CID 8580973) is 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is Cc1ccccc1-n1nc(SCc2cc(-c3ccccc3)on2)sc1=S.
What is the InChIKey of 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is HUFFZHXREVHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS3/c1-13-7-5-6-10-16(13)22-19(24)26-18(20-22)25-12-15-11-17(23-21-15)14-8-3-2-4-9-14/h2-11H,12H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 397.55 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 8580973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).