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

C35H24N4O4S2 — CID 5165591

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

4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5165591) has the molecular formula C35H24N4O4S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5165591
• Molecular Formula: C35H24N4O4S2
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.12
• IUPAC Name: 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C(c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccncc1
• InChI: InChI=1S/C35H24N4O4S2/c40-31(23-16-18-36-19-17-23)29-30(24-10-7-14-27(20-24)43-26-12-2-1-3-13-26)39(33(42)32(29)41)34-37-38-35(45-34)44-21-25-11-6-9-22-8-4-5-15-28(22)25/h1-20,30,40H,21H2
• InChIKey: QABXMVVIARRWTG-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	7.80
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 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 5165591) is 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C(c2cccc(Oc3ccccc3)c2)C1=C(O)c1ccncc1.

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

The InChIKey is QABXMVVIARRWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N4O4S2/c40-31(23-16-18-36-19-17-23)29-30(24-10-7-14-27(20-24)43-26-12-2-1-3-13-26)39(33(42)32(29)41)34-37-38-35(45-34)44-21-25-11-6-9-22-8-4-5-15-28(22)25/h1-20,30,40H,21H2.

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

4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 628.74 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5165591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).