N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C24H21N5O4S2 — CID 17321976

About N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17321976) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17321976
• Molecular Formula: C24H21N5O4S2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.10
• IUPAC Name: N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cccc(N2CC(C(=O)Nc3nnc(SCCN4C(=O)c5ccccc5C4=O)s3)CC2=O)c1
• InChI: InChI=1S/C24H21N5O4S2/c1-14-5-4-6-16(11-14)29-13-15(12-19(29)30)20(31)25-23-26-27-24(35-23)34-10-9-28-21(32)17-7-2-3-8-18(17)22(28)33/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,26,31)
• InChIKey: CBUYSOBXSSGIRC-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17321976) is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3nnc(SCCN4C(=O)c5ccccc5C4=O)s3)CC2=O)c1.

What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CBUYSOBXSSGIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S2/c1-14-5-4-6-16(11-14)29-13-15(12-19(29)30)20(31)25-23-26-27-24(35-23)34-10-9-28-21(32)17-7-2-3-8-18(17)22(28)33/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,26,31).

What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17321976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).