6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

C25H17N3O2S — CID 135406235

About 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135406235) has the molecular formula C25H17N3O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 135406235
• Molecular Formula: C25H17N3O2S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.10
• IUPAC Name: 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
• SMILES: O=c1c(/C=C2\C=Nc3ccccc32)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1
• InChI: InChI=1S/C25H17N3O2S/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,29H/b17-15+
• InChIKey: VVHVCJNMBUTARY-BMRADRMJSA-N
• XLogP: 5.32
• TPSA: 59.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (CID 135406235) is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is O=c1c(/C=C2\C=Nc3ccccc32)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1.

What is the InChIKey of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is VVHVCJNMBUTARY-BMRADRMJSA-N. The full InChI is InChI=1S/C25H17N3O2S/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,29H/b17-15+.

What are the key properties of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 423.50 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135406235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).