N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C22H18Cl2N4O4S2 — CID 17322015

About N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17322015) has the molecular formula C22H18Cl2N4O4S2 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17322015
• Molecular Formula: C22H18Cl2N4O4S2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 536.01
• IUPAC Name: N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccc(Cl)cc4Cl)s3)CC2=O)cc1
• InChI: InChI=1S/C22H18Cl2N4O4S2/c1-32-15-5-3-14(4-6-15)28-10-12(8-19(28)30)20(31)25-21-26-27-22(34-21)33-11-18(29)16-7-2-13(23)9-17(16)24/h2-7,9,12H,8,10-11H2,1H3,(H,25,26,31)
• InChIKey: SQMUCHVVJVUSHV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	4.82
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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17322015) is N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccc(Cl)cc4Cl)s3)CC2=O)cc1.

What is the InChIKey of N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is SQMUCHVVJVUSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S2/c1-32-15-5-3-14(4-6-15)28-10-12(8-19(28)30)20(31)25-21-26-27-22(34-21)33-11-18(29)16-7-2-13(23)9-17(16)24/h2-7,9,12H,8,10-11H2,1H3,(H,25,26,31).

What are the key properties of N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 537.45 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17322015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).