4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C22H19N3O4S3 — CID 2561136

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
SMILESCSc1nn(-c2ccc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(=S)s1
InChIInChI=1S/C22H19N3O4S3/c1-31-21-23-25(22(30)32-21)15-10-8-14(9-11-15)20(28)29-13-5-4-12-24-18(26)16-6-2-3-7-17(16)19(24)27/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyWDDFVDWNUZMEBE-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.62
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 2561136) has the molecular formula C22H19N3O4S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
PubChem CID2561136
Molecular FormulaC22H19N3O4S3
Molecular Weight485.61 g/mol
Exact Mass485.05
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
SMILESCSc1nn(-c2ccc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(=S)s1
InChIInChI=1S/C22H19N3O4S3/c1-31-21-23-25(22(30)32-21)15-10-8-14(9-11-15)20(28)29-13-5-4-12-24-18(26)16-6-2-3-7-17(16)19(24)27/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyWDDFVDWNUZMEBE-UHFFFAOYSA-N
XLogP4.62
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2418505
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 5128191
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 3442211
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2568021
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 2561136) is 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CSc1nn(-c2ccc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(=S)s1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The InChIKey is WDDFVDWNUZMEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S3/c1-31-21-23-25(22(30)32-21)15-10-8-14(9-11-15)20(28)29-13-5-4-12-24-18(26)16-6-2-3-7-17(16)19(24)27/h2-3,6-11H,4-5,12-13H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 485.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 2561136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).