(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C30H27N3O5S2 — CID 18813661

About (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18813661) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18813661
• Molecular Formula: C30H27N3O5S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.14
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H27N3O5S2/c1-3-16-38-22-14-12-20(13-15-22)26(34)24-25(21-10-7-11-23(17-21)37-2)33(28(36)27(24)35)29-31-32-30(40-29)39-18-19-8-5-4-6-9-19/h4-15,17,25,34H,3,16,18H2,1-2H3/b26-24+
• InChIKey: AZFRRLREEZBNNY-SHHOIMCASA-N
• XLogP: 6.25
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	6.25
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 (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 18813661) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc(OC)c2)cc1.

What is the InChIKey of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is AZFRRLREEZBNNY-SHHOIMCASA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-3-16-38-22-14-12-20(13-15-22)26(34)24-25(21-10-7-11-23(17-21)37-2)33(28(36)27(24)35)29-31-32-30(40-29)39-18-19-8-5-4-6-9-19/h4-15,17,25,34H,3,16,18H2,1-2H3/b26-24+.

What are the key properties of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 573.70 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18813661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).