2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine

C22H20ClF3N6O3S — CID 123731715

IUPAC2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CCON=C(N)N)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N6O3S/c23-15-3-2-13(16(9-15)22(24,25)26)11-30-17-4-1-12(7-14(17)10-27)8-18-19(33)32(21(34)36-18)5-6-35-31-20(28)29/h1-4,7-10,27,30H,5-6,11H2,(H4,28,29,31)/b18-8?,27-10+
InChIKeyXHRIKHURBCSINH-OEWQQYJISA-N
MW540.96 g/mol
LogP4.21
Rot. Bonds9

About 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine

2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine (PubChem CID 123731715) has the molecular formula C22H20ClF3N6O3S and a molecular weight of 540.96 g/mol. Its IUPAC name is 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine.

Molecular Properties

Compound Name2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
PubChem CID123731715
Molecular FormulaC22H20ClF3N6O3S
Molecular Weight540.96 g/mol
Exact Mass540.10
IUPAC Name2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CCON=C(N)N)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N6O3S/c23-15-3-2-13(16(9-15)22(24,25)26)11-30-17-4-1-12(7-14(17)10-27)8-18-19(33)32(21(34)36-18)5-6-35-31-20(28)29/h1-4,7-10,27,30H,5-6,11H2,(H4,28,29,31)/b18-8?,27-10+
InChIKeyXHRIKHURBCSINH-OEWQQYJISA-N
XLogP4.21
TPSA146.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.96
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?
The IUPAC name of 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine (CID 123731715) is 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine.
What is the SMILES notation for 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?
The canonical SMILES for 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine is [H]/N=C/c1cc(C=C2SC(=O)N(CCON=C(N)N)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?
The InChIKey is XHRIKHURBCSINH-OEWQQYJISA-N. The full InChI is InChI=1S/C22H20ClF3N6O3S/c23-15-3-2-13(16(9-15)22(24,25)26)11-30-17-4-1-12(7-14(17)10-27)8-18-19(33)32(21(34)36-18)5-6-35-31-20(28)29/h1-4,7-10,27,30H,5-6,11H2,(H4,28,29,31)/b18-8?,27-10+.
What are the key properties of 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine?
2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine has a molecular weight of 540.96 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]guanidine is sourced from PubChem (CID 123731715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).