2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide

C24H14ClFN4O3S2 — CID 2469388

About 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide

2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2469388) has the molecular formula C24H14ClFN4O3S2 and a molecular weight of 524.99 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 2469388
• Molecular Formula: C24H14ClFN4O3S2
• Molecular Weight: 524.99 g/mol
• Exact Mass: 524.02
• IUPAC Name: 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
• InChI: InChI=1S/C24H14ClFN4O3S2/c25-18-3-1-2-4-19(18)30-21(32)16-10-7-14(11-17(16)22(30)33)20(31)27-23-28-29-24(35-23)34-12-13-5-8-15(26)9-6-13/h1-11H,12H2,(H,27,28,31)
• InChIKey: ZLAKCTBRPLYECP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.99
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide (CID 2469388) is 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O.

What is the InChIKey of 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is ZLAKCTBRPLYECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4O3S2/c25-18-3-1-2-4-19(18)30-21(32)16-10-7-14(11-17(16)22(30)33)20(31)27-23-28-29-24(35-23)34-12-13-5-8-15(26)9-6-13/h1-11H,12H2,(H,27,28,31).

What are the key properties of 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide?

2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 524.99 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2469388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).