(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

C23H25Cl2N3OS — CID 22346517

About (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 22346517) has the molecular formula C23H25Cl2N3OS and a molecular weight of 462.45 g/mol. Its IUPAC name is (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

• Compound Name: (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
• PubChem CID: 22346517
• Molecular Formula: C23H25Cl2N3OS
• Molecular Weight: 462.45 g/mol
• Exact Mass: 461.11
• IUPAC Name: (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
• SMILES: CC1CN(c2ccccc2/C=C2\SCCN(c3cc(Cl)cc(Cl)c3)C2=O)C(C)CN1
• InChI: InChI=1S/C23H25Cl2N3OS/c1-15-14-28(16(2)13-26-15)21-6-4-3-5-17(21)9-22-23(29)27(7-8-30-22)20-11-18(24)10-19(25)12-20/h3-6,9-12,15-16,26H,7-8,13-14H2,1-2H3/b22-9-
• InChIKey: VJZRUROCWRCCLS-AFPJDJCSSA-N
• XLogP: 5.30
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?

The IUPAC name of (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 22346517) is (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

What is the SMILES notation for (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?

The canonical SMILES for (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CC1CN(c2ccccc2/C=C2\SCCN(c3cc(Cl)cc(Cl)c3)C2=O)C(C)CN1.

What is the InChIKey of (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?

The InChIKey is VJZRUROCWRCCLS-AFPJDJCSSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS/c1-15-14-28(16(2)13-26-15)21-6-4-3-5-17(21)9-22-23(29)27(7-8-30-22)20-11-18(24)10-19(25)12-20/h3-6,9-12,15-16,26H,7-8,13-14H2,1-2H3/b22-9-.

What are the key properties of (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?

(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 462.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 22346517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).