methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

C25H19N3O3S2 — CID 6017669

About methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate

methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (PubChem CID 6017669) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
• PubChem CID: 6017669
• Molecular Formula: C25H19N3O3S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.09
• IUPAC Name: methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
• SMILES: COC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1
• InChI: InChI=1S/C25H19N3O3S2/c1-31-24(30)22-26-28(20-15-9-4-10-16-20)25(33-22)27(19-13-7-3-8-14-19)23(29)21(32-25)17-18-11-5-2-6-12-18/h2-17H,1H3/b21-17-
• InChIKey: VBNVPUXUOUKNKJ-FXBPSFAMSA-N
• XLogP: 5.16
• TPSA: 62.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The IUPAC name of methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate (CID 6017669) is methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate.

What is the SMILES notation for methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The canonical SMILES for methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is COC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1.

What is the InChIKey of methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

The InChIKey is VBNVPUXUOUKNKJ-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H19N3O3S2/c1-31-24(30)22-26-28(20-15-9-4-10-16-20)25(33-22)27(19-13-7-3-8-14-19)23(29)21(32-25)17-18-11-5-2-6-12-18/h2-17H,1H3/b21-17-.

What are the key properties of methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate?

methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7Z)-7-benzylidene-8-oxo-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate is sourced from PubChem (CID 6017669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).