1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C22H18Cl3N5O3S2 — CID 17308382

About 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17308382) has the molecular formula C22H18Cl3N5O3S2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17308382
• Molecular Formula: C22H18Cl3N5O3S2
• Molecular Weight: 570.91 g/mol
• Exact Mass: 568.99
• IUPAC Name: 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3N5O3S2/c23-13-1-4-15(5-2-13)30-11-12(9-19(30)32)20(33)27-21-28-29-22(35-21)34-8-7-18(31)26-14-3-6-16(24)17(25)10-14/h1-6,10,12H,7-9,11H2,(H,26,31)(H,27,28,33)
• InChIKey: CYIHMMGAZVCPDW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.91
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 17308382) is 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is O=C(CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CYIHMMGAZVCPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5O3S2/c23-13-1-4-15(5-2-13)30-11-12(9-19(30)32)20(33)27-21-28-29-22(35-21)34-8-7-18(31)26-14-3-6-16(24)17(25)10-14/h1-6,10,12H,7-9,11H2,(H,26,31)(H,27,28,33).

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

1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 570.91 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[5-[3-(3,4-dichloroanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17308382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).