(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C25H27FN2O3S — CID 50859927

IUPAC(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccc(F)cc3)C1=O)C(C)CC(C)(C)N2C
InChIInChI=1S/C25H27FN2O3S/c1-15-13-25(2,3)27(4)20-12-21(31-5)17(10-19(15)20)11-22-23(29)28(24(30)32-22)14-16-6-8-18(26)9-7-16/h6-12,15H,13-14H2,1-5H3/b22-11+
InChIKeyZACWSHJBPYFZDX-SSDVNMTOSA-N
MW454.57 g/mol
LogP5.79
Rot. Bonds4

About (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50859927) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50859927
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccc(F)cc3)C1=O)C(C)CC(C)(C)N2C
InChIInChI=1S/C25H27FN2O3S/c1-15-13-25(2,3)27(4)20-12-21(31-5)17(10-19(15)20)11-22-23(29)28(24(30)32-22)14-16-6-8-18(26)9-7-16/h6-12,15H,13-14H2,1-5H3/b22-11+
InChIKeyZACWSHJBPYFZDX-SSDVNMTOSA-N
XLogP5.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione 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 (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50859927) is (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccc(F)cc3)C1=O)C(C)CC(C)(C)N2C.
What is the InChIKey of (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZACWSHJBPYFZDX-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-15-13-25(2,3)27(4)20-12-21(31-5)17(10-19(15)20)11-22-23(29)28(24(30)32-22)14-16-6-8-18(26)9-7-16/h6-12,15H,13-14H2,1-5H3/b22-11+.
What are the key properties of (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.57 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50859927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).