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

C30H25Cl2N3O5S2 — CID 6121917

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

(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6121917) has the molecular formula C30H25Cl2N3O5S2 and a molecular weight of 642.59 g/mol. Its IUPAC name is (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6121917
• Molecular Formula: C30H25Cl2N3O5S2
• Molecular Weight: 642.59 g/mol
• Exact Mass: 641.06
• IUPAC Name: (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1
• InChI: InChI=1S/C30H25Cl2N3O5S2/c1-3-13-40-22-6-4-5-18(14-22)25-24(26(36)17-8-11-21(39-2)12-9-17)27(37)28(38)35(25)29-33-34-30(42-29)41-16-19-7-10-20(31)15-23(19)32/h4-12,14-15,25,36H,3,13,16H2,1-2H3/b26-24+
• InChIKey: CIQFJJCFRNHHBS-SHHOIMCASA-N
• XLogP: 7.56
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	7.56
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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 6121917) is (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1.

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

The InChIKey is CIQFJJCFRNHHBS-SHHOIMCASA-N. The full InChI is InChI=1S/C30H25Cl2N3O5S2/c1-3-13-40-22-6-4-5-18(14-22)25-24(26(36)17-8-11-21(39-2)12-9-17)27(37)28(38)35(25)29-33-34-30(42-29)41-16-19-7-10-20(31)15-23(19)32/h4-12,14-15,25,36H,3,13,16H2,1-2H3/b26-24+.

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

(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 642.59 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).