2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H17BrClN3O3S — CID 168575561

IUPAC2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H17BrClN3O3S/c1-2-26-16-8-12(9-22-24-19-23-17(25)11-28-19)7-14(20)18(16)27-10-13-5-3-4-6-15(13)21/h3-9H,2,10-11H2,1H3,(H,23,24,25)
InChIKeyBZJURHDBOAQJRK-UHFFFAOYSA-N
MW482.79 g/mol
LogP4.63
Rot. Bonds7

About 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575561) has the molecular formula C19H17BrClN3O3S and a molecular weight of 482.79 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575561
Molecular FormulaC19H17BrClN3O3S
Molecular Weight482.79 g/mol
Exact Mass480.99
IUPAC Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H17BrClN3O3S/c1-2-26-16-8-12(9-22-24-19-23-17(25)11-28-19)7-14(20)18(16)27-10-13-5-3-4-6-15(13)21/h3-9H,2,10-11H2,1H3,(H,23,24,25)
InChIKeyBZJURHDBOAQJRK-UHFFFAOYSA-N
XLogP4.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699741
2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576315
ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575566
2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573992
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
(2Z)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1H-indol-3-one
CID 21213545
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 132950633
(1S,2S,6R,7S)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814885
2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168575554
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136538
1-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221758
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576564

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575561) is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCOc1cc(C=NN=C2NC(=O)CS2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is BZJURHDBOAQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O3S/c1-2-26-16-8-12(9-22-24-19-23-17(25)11-28-19)7-14(20)18(16)27-10-13-5-3-4-6-15(13)21/h3-9H,2,10-11H2,1H3,(H,23,24,25).
What are the key properties of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 482.79 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).