(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one

C26H21FN2O3S — CID 130202325

IUPAC(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCCO4)S/C2=N\Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H21FN2O3S/c1-17-2-9-21(10-3-17)29-25(30)24(15-19-6-11-22-23(14-19)32-13-12-31-22)33-26(29)28-16-18-4-7-20(27)8-5-18/h2-11,14-15H,12-13,16H2,1H3/b24-15-,28-26-
InChIKeyGNSGNEQUOVTITQ-AHHHDHMGSA-N
MW460.53 g/mol
LogP5.58
Rot. Bonds4

About (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one

(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 130202325) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID130202325
Molecular FormulaC26H21FN2O3S
Molecular Weight460.53 g/mol
Exact Mass460.13
IUPAC Name(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCCO4)S/C2=N\Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H21FN2O3S/c1-17-2-9-21(10-3-17)29-25(30)24(15-19-6-11-22-23(14-19)32-13-12-31-22)33-26(29)28-16-18-4-7-20(27)8-5-18/h2-11,14-15H,12-13,16H2,1H3/b24-15-,28-26-
InChIKeyGNSGNEQUOVTITQ-AHHHDHMGSA-N
XLogP5.58
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one 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 (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 130202325) is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCCO4)S/C2=N\Cc2ccc(F)cc2)cc1.
What is the InChIKey of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is GNSGNEQUOVTITQ-AHHHDHMGSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c1-17-2-9-21(10-3-17)29-25(30)24(15-19-6-11-22-23(14-19)32-13-12-31-22)33-26(29)28-16-18-4-7-20(27)8-5-18/h2-11,14-15H,12-13,16H2,1H3/b24-15-,28-26-.
What are the key properties of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 460.53 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 130202325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).