(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine

C21H19Cl2N3O3S — CID 6904700

IUPAC(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19Cl2N3O3S/c1-27-7-6-24-21-26(18(13-30-21)16-4-3-15(22)11-17(16)23)25-12-14-2-5-19-20(10-14)29-9-8-28-19/h2-5,10-13H,6-9H2,1H3/b24-21-,25-12+
InChIKeyIGWXTHZVPPLTCP-STRHTSDCSA-N
MW464.37 g/mol
LogP4.72
Rot. Bonds6

About (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine

(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (PubChem CID 6904700) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
PubChem CID6904700
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19Cl2N3O3S/c1-27-7-6-24-21-26(18(13-30-21)16-4-3-15(22)11-17(16)23)25-12-14-2-5-19-20(10-14)29-9-8-28-19/h2-5,10-13H,6-9H2,1H3/b24-21-,25-12+
InChIKeyIGWXTHZVPPLTCP-STRHTSDCSA-N
XLogP4.72
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine 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 (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (CID 6904700) is (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The InChIKey is IGWXTHZVPPLTCP-STRHTSDCSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-27-7-6-24-21-26(18(13-30-21)16-4-3-15(22)11-17(16)23)25-12-14-2-5-19-20(10-14)29-9-8-28-19/h2-5,10-13H,6-9H2,1H3/b24-21-,25-12+.
What are the key properties of (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine has a molecular weight of 464.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6904700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).