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

C28H19N5O3S2 — CID 6292901

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

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 6292901) has the molecular formula C28H19N5O3S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 6292901
• Molecular Formula: C28H19N5O3S2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.09
• IUPAC Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C(c2cccnc2)/C1=C(\O)c1ccncc1
• InChI: InChI=1S/C28H19N5O3S2/c34-24(18-10-13-29-14-11-18)22-23(19-8-4-12-30-15-19)33(26(36)25(22)35)27-31-32-28(38-27)37-16-20-7-3-6-17-5-1-2-9-21(17)20/h1-15,23,34H,16H2/b24-22+
• InChIKey: NUFCXCXVEYCZQT-ZNTNEXAZSA-N
• XLogP: 5.40
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	5.40
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)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 6292901) is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C(c2cccnc2)/C1=C(\O)c1ccncc1.

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

The InChIKey is NUFCXCXVEYCZQT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H19N5O3S2/c34-24(18-10-13-29-14-11-18)22-23(19-8-4-12-30-15-19)33(26(36)25(22)35)27-31-32-28(38-27)37-16-20-7-3-6-17-5-1-2-9-21(17)20/h1-15,23,34H,16H2/b24-22+.

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

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 537.63 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6292901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).