(4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C29H22FN3O4S2 — CID 98363027

About (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98363027) has the molecular formula C29H22FN3O4S2 and a molecular weight of 559.64 g/mol. Its IUPAC name is (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98363027
• Molecular Formula: C29H22FN3O4S2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.10
• IUPAC Name: (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)[C@H]3c3ccccc3F)ccc2O1
• InChI: InChI=1S/C29H22FN3O4S2/c1-16-13-19-14-18(11-12-22(19)37-16)25(34)23-24(20-9-5-6-10-21(20)30)33(27(36)26(23)35)28-31-32-29(39-28)38-15-17-7-3-2-4-8-17/h2-12,14,16,24,34H,13,15H2,1H3/b25-23+/t16-,24-/m0/s1
• InChIKey: OMHTWCZUVRDPNT-CIKQMSCWSA-N
• XLogP: 5.92
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.92
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 (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98363027) is (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)[C@H]3c3ccccc3F)ccc2O1.

What is the InChIKey of (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is OMHTWCZUVRDPNT-CIKQMSCWSA-N. The full InChI is InChI=1S/C29H22FN3O4S2/c1-16-13-19-14-18(11-12-22(19)37-16)25(34)23-24(20-9-5-6-10-21(20)30)33(27(36)26(23)35)28-31-32-29(39-28)38-15-17-7-3-2-4-8-17/h2-12,14,16,24,34H,13,15H2,1H3/b25-23+/t16-,24-/m0/s1.

What are the key properties of (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 559.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98363027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).