(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C35H32N4O5S2 — CID 6296693

About (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6296693) has the molecular formula C35H32N4O5S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6296693
• Molecular Formula: C35H32N4O5S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.18
• IUPAC Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C35H32N4O5S2/c1-21(2)15-18-44-27-12-11-24(19-28(27)43-3)30-29(31(40)23-13-16-36-17-14-23)32(41)33(42)39(30)34-37-38-35(46-34)45-20-25-9-6-8-22-7-4-5-10-26(22)25/h4-14,16-17,19,21,30,40H,15,18,20H2,1-3H3/b31-29+
• InChIKey: APSCLXAWJCGPED-OWWNRXNESA-N
• XLogP: 7.44
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6296693) is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is APSCLXAWJCGPED-OWWNRXNESA-N. The full InChI is InChI=1S/C35H32N4O5S2/c1-21(2)15-18-44-27-12-11-24(19-28(27)43-3)30-29(31(40)23-13-16-36-17-14-23)32(41)33(42)39(30)34-37-38-35(46-34)45-20-25-9-6-8-22-7-4-5-10-26(22)25/h4-14,16-17,19,21,30,40H,15,18,20H2,1-3H3/b31-29+.

What are the key properties of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 652.80 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6296693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).