1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C36H31ClN4O4S2 — CID 4698555

About 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 4698555) has the molecular formula C36H31ClN4O4S2 and a molecular weight of 683.26 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4698555
• Molecular Formula: C36H31ClN4O4S2
• Molecular Weight: 683.26 g/mol
• Exact Mass: 682.15
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)C3c3ccc(N(C)C)cc3)cc2)c1
• InChI: InChI=1S/C36H31ClN4O4S2/c1-22-5-4-6-24(19-22)20-45-29-17-11-26(12-18-29)32(42)30-31(25-9-15-28(16-10-25)40(2)3)41(34(44)33(30)43)35-38-39-36(47-35)46-21-23-7-13-27(37)14-8-23/h4-19,31,42H,20-21H2,1-3H3
• InChIKey: OMYFHVAPYMTWMQ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.26
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 4698555) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)C3c3ccc(N(C)C)cc3)cc2)c1.

What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is OMYFHVAPYMTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN4O4S2/c1-22-5-4-6-24(19-22)20-45-29-17-11-26(12-18-29)32(42)30-31(25-9-15-28(16-10-25)40(2)3)41(34(44)33(30)43)35-38-39-36(47-35)46-21-23-7-13-27(37)14-8-23/h4-19,31,42H,20-21H2,1-3H3.

What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 683.26 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4698555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).