(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H27N3O5S2 — CID 18813345

About (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18813345) has the molecular formula C34H27N3O5S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18813345
• Molecular Formula: C34H27N3O5S2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.14
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H27N3O5S2/c1-41-27-19-25(17-18-26(27)42-20-22-11-5-2-6-12-22)29-28(30(38)24-15-9-4-10-16-24)31(39)32(40)37(29)33-35-36-34(44-33)43-21-23-13-7-3-8-14-23/h2-19,29,38H,20-21H2,1H3/b30-28-
• InChIKey: YIZNHPSKRIKWOG-HYOGKJQXSA-N
• XLogP: 7.04
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	7.04
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 (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 18813345) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1.

What is the InChIKey of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YIZNHPSKRIKWOG-HYOGKJQXSA-N. The full InChI is InChI=1S/C34H27N3O5S2/c1-41-27-19-25(17-18-26(27)42-20-22-11-5-2-6-12-22)29-28(30(38)24-15-9-4-10-16-24)31(39)32(40)37(29)33-35-36-34(44-33)43-21-23-13-7-3-8-14-23/h2-19,29,38H,20-21H2,1H3/b30-28-.

What are the key properties of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 621.74 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18813345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).