5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione

C23H22ClF3N4O3S — CID 123369624

IUPAC5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CCNCCO)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3S/c24-17-3-2-15(18(11-17)23(25,26)27)13-30-19-4-1-14(9-16(19)12-28)10-20-21(33)31(22(34)35-20)7-5-29-6-8-32/h1-4,9-12,28-30,32H,5-8,13H2/b20-10?,28-12+
InChIKeyAUEHBGGCKHDBGP-SPRUGDTQSA-N
MW526.97 g/mol
LogP4.59
Rot. Bonds10

About 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123369624) has the molecular formula C23H22ClF3N4O3S and a molecular weight of 526.97 g/mol. Its IUPAC name is 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID123369624
Molecular FormulaC23H22ClF3N4O3S
Molecular Weight526.97 g/mol
Exact Mass526.11
IUPAC Name5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CCNCCO)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N4O3S/c24-17-3-2-15(18(11-17)23(25,26)27)13-30-19-4-1-14(9-16(19)12-28)10-20-21(33)31(22(34)35-20)7-5-29-6-8-32/h1-4,9-12,28-30,32H,5-8,13H2/b20-10?,28-12+
InChIKeyAUEHBGGCKHDBGP-SPRUGDTQSA-N
XLogP4.59
TPSA105.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.59
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': '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 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione (CID 123369624) is 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione is [H]/N=C/c1cc(C=C2SC(=O)N(CCNCCO)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AUEHBGGCKHDBGP-SPRUGDTQSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3S/c24-17-3-2-15(18(11-17)23(25,26)27)13-30-19-4-1-14(9-16(19)12-28)10-20-21(33)31(22(34)35-20)7-5-29-6-8-32/h1-4,9-12,28-30,32H,5-8,13H2/b20-10?,28-12+.
What are the key properties of 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 526.97 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-[2-(2-hydroxyethylamino)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123369624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).