4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C20H18N4O4S3 — CID 100541054

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1cccc(CSc2nnc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)s2)c1
InChIInChI=1S/C20H18N4O4S3/c1-13-3-2-4-14(11-13)12-29-20-22-21-19(30-20)23-31(27,28)16-7-5-15(6-8-16)24-17(25)9-10-18(24)26/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeySVSZGWISBAVSQU-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.59
Rot. Bonds7

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 100541054) has the molecular formula C20H18N4O4S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID100541054
Molecular FormulaC20H18N4O4S3
Molecular Weight474.59 g/mol
Exact Mass474.05
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1cccc(CSc2nnc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)s2)c1
InChIInChI=1S/C20H18N4O4S3/c1-13-3-2-4-14(11-13)12-29-20-22-21-19(30-20)23-31(27,28)16-7-5-15(6-8-16)24-17(25)9-10-18(24)26/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeySVSZGWISBAVSQU-UHFFFAOYSA-N
XLogP3.59
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 100541054) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is Cc1cccc(CSc2nnc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)s2)c1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is SVSZGWISBAVSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S3/c1-13-3-2-4-14(11-13)12-29-20-22-21-19(30-20)23-31(27,28)16-7-5-15(6-8-16)24-17(25)9-10-18(24)26/h2-8,11H,9-10,12H2,1H3,(H,21,23).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 474.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100541054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).