(5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C33H24FN3O4S2 — CID 98194915

About (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98194915) has the molecular formula C33H24FN3O4S2 and a molecular weight of 609.70 g/mol. Its IUPAC name is (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98194915
• Molecular Formula: C33H24FN3O4S2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.12
• IUPAC Name: (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F
• InChI: InChI=1S/C33H24FN3O4S2/c1-20-15-16-23(18-26(20)34)29(38)27-28(22-11-8-14-25(17-22)41-24-12-6-3-7-13-24)37(31(40)30(27)39)32-35-36-33(43-32)42-19-21-9-4-2-5-10-21/h2-18,28,38H,19H2,1H3/t28-/m1/s1
• InChIKey: UFHBTEULIYWKAZ-MUUNZHRXSA-N
• XLogP: 7.70
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 98194915) is (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F.

What is the InChIKey of (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UFHBTEULIYWKAZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H24FN3O4S2/c1-20-15-16-23(18-26(20)34)29(38)27-28(22-11-8-14-25(17-22)41-24-12-6-3-7-13-24)37(31(40)30(27)39)32-35-36-33(43-32)42-19-21-9-4-2-5-10-21/h2-18,28,38H,19H2,1H3/t28-/m1/s1.

What are the key properties of (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 609.70 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98194915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).