[2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H26Cl2N2O4S — CID 22428999

About [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22428999) has the molecular formula C25H26Cl2N2O4S and a molecular weight of 521.47 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22428999
• Molecular Formula: C25H26Cl2N2O4S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 520.10
• IUPAC Name: [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCC(C)CC3)cc(OC)c1OC
• InChI: InChI=1S/C25H26Cl2N2O4S/c1-14-7-9-25(10-8-14)28-21(17-6-5-16(26)13-18(17)27)24(34)29(25)23(30)15-11-19(31-2)22(33-4)20(12-15)32-3/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: ZCPMKPJVCRSYSN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
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 [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22428999) is [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2C(=S)C(c3ccc(Cl)cc3Cl)=NC23CCC(C)CC3)cc(OC)c1OC.

What is the InChIKey of [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is ZCPMKPJVCRSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S/c1-14-7-9-25(10-8-14)28-21(17-6-5-16(26)13-18(17)27)24(34)29(25)23(30)15-11-19(31-2)22(33-4)20(12-15)32-3/h5-6,11-14H,7-10H2,1-4H3.

What are the key properties of [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

[2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 521.47 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22428999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).