4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

C16H13FN2OS4 — CID 7528623

IUPAC4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nn(-c2ccc(F)cc2)c(=S)s1)c1cccs1
InChIInChI=1S/C16H13FN2OS4/c17-11-5-7-12(8-6-11)19-16(21)24-15(18-19)23-10-1-3-13(20)14-4-2-9-22-14/h2,4-9H,1,3,10H2
InChIKeyYMDBWTCCFIIARF-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.62
Rot. Bonds7

About 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 7528623) has the molecular formula C16H13FN2OS4 and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID7528623
Molecular FormulaC16H13FN2OS4
Molecular Weight396.56 g/mol
Exact Mass395.99
IUPAC Name4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nn(-c2ccc(F)cc2)c(=S)s1)c1cccs1
InChIInChI=1S/C16H13FN2OS4/c17-11-5-7-12(8-6-11)19-16(21)24-15(18-19)23-10-1-3-13(20)14-4-2-9-22-14/h2,4-9H,1,3,10H2
InChIKeyYMDBWTCCFIIARF-UHFFFAOYSA-N
XLogP5.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7994479
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7760136
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9075495
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8882650
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7914200
2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9075619
N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5111583

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 7528623) is 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1nn(-c2ccc(F)cc2)c(=S)s1)c1cccs1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is YMDBWTCCFIIARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS4/c17-11-5-7-12(8-6-11)19-16(21)24-15(18-19)23-10-1-3-13(20)14-4-2-9-22-14/h2,4-9H,1,3,10H2.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 396.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7528623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).