2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone

C15H12N2OS4 — CID 7608807

IUPAC2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1ccccc1-n1nc(SCC(=O)c2cccs2)sc1=S
InChIInChI=1S/C15H12N2OS4/c1-10-5-2-3-6-11(10)17-15(19)22-14(16-17)21-9-12(18)13-7-4-8-20-13/h2-8H,9H2,1H3
InChIKeyCOXCYPYHGRUBBT-UHFFFAOYSA-N
MW364.54 g/mol
LogP5.01
Rot. Bonds5

About 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone

2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 7608807) has the molecular formula C15H12N2OS4 and a molecular weight of 364.54 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
PubChem CID7608807
Molecular FormulaC15H12N2OS4
Molecular Weight364.54 g/mol
Exact Mass363.98
IUPAC Name2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1ccccc1-n1nc(SCC(=O)c2cccs2)sc1=S
InChIInChI=1S/C15H12N2OS4/c1-10-5-2-3-6-11(10)17-15(19)22-14(16-17)21-9-12(18)13-7-4-8-20-13/h2-8H,9H2,1H3
InChIKeyCOXCYPYHGRUBBT-UHFFFAOYSA-N
XLogP5.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone with MolForge

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Related Compounds

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7994479
N-[(2R)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7607875
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608087
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608877
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608000
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7607810
N-[(1S,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608070
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608064
3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 8580973
1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608557
(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 8580975

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone (CID 7608807) is 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone is Cc1ccccc1-n1nc(SCC(=O)c2cccs2)sc1=S.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is COXCYPYHGRUBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS4/c1-10-5-2-3-6-11(10)17-15(19)22-14(16-17)21-9-12(18)13-7-4-8-20-13/h2-8H,9H2,1H3.
What are the key properties of 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone?
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 364.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 7608807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).