3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H18ClF3N6O2S — CID 123425135

IUPAC3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(Cc3cnc(N)[nH]3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)9-30-18-4-1-12(5-14(18)8-28)6-19-20(34)33(22(35)36-19)11-16-10-31-21(29)32-16/h1-8,10,28,30H,9,11H2,(H3,29,31,32)/b19-6?,28-8+
InChIKeyDXERVFFMTSUTGG-SDULNXCJSA-N
MW534.95 g/mol
LogP5.51
Rot. Bonds7

About 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123425135) has the molecular formula C23H18ClF3N6O2S and a molecular weight of 534.95 g/mol. Its IUPAC name is 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123425135
Molecular FormulaC23H18ClF3N6O2S
Molecular Weight534.95 g/mol
Exact Mass534.09
IUPAC Name3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(Cc3cnc(N)[nH]3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)9-30-18-4-1-12(5-14(18)8-28)6-19-20(34)33(22(35)36-19)11-16-10-31-21(29)32-16/h1-8,10,28,30H,9,11H2,(H3,29,31,32)/b19-6?,28-8+
InChIKeyDXERVFFMTSUTGG-SDULNXCJSA-N
XLogP5.51
TPSA127.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123425135) is 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is [H]/N=C/c1cc(C=C2SC(=O)N(Cc3cnc(N)[nH]3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DXERVFFMTSUTGG-SDULNXCJSA-N. The full InChI is InChI=1S/C23H18ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)9-30-18-4-1-12(5-14(18)8-28)6-19-20(34)33(22(35)36-19)11-16-10-31-21(29)32-16/h1-8,10,28,30H,9,11H2,(H3,29,31,32)/b19-6?,28-8+.
What are the key properties of 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 534.95 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123425135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).