1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C25H22ClN3O2S2 — CID 4597453

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 4597453) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
• PubChem CID: 4597453
• Molecular Formula: C25H22ClN3O2S2
• Molecular Weight: 496.06 g/mol
• Exact Mass: 495.08
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
• SMILES: Cc1ccccc1C1CC(=O)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C25H22ClN3O2S2/c1-15-7-2-4-9-17(15)18-13-22(31)29(20-11-6-12-21(30)23(18)20)24-27-28-25(33-24)32-14-16-8-3-5-10-19(16)26/h2-5,7-10,18H,6,11-14H2,1H3
• InChIKey: IGMCCZALCNFLJU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 63.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.06
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 4597453) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is Cc1ccccc1C1CC(=O)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?

The InChIKey is IGMCCZALCNFLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-15-7-2-4-9-17(15)18-13-22(31)29(20-11-6-12-21(30)23(18)20)24-27-28-25(33-24)32-14-16-8-3-5-10-19(16)26/h2-5,7-10,18H,6,11-14H2,1H3.

What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 496.06 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 4597453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).