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

C18H14BrCl2N3O3S — CID 168575546

IUPAC2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=NN=C2NC(=O)CS2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14BrCl2N3O3S/c1-26-15-4-11(7-22-24-18-23-17(25)9-28-18)13(19)6-16(15)27-8-10-2-3-12(20)5-14(10)21/h2-7H,8-9H2,1H3,(H,23,24,25)
InChIKeyOAKCZRNVQATQOZ-UHFFFAOYSA-N
MW503.21 g/mol
LogP4.90
Rot. Bonds6

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

2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575546) has the molecular formula C18H14BrCl2N3O3S and a molecular weight of 503.21 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575546
Molecular FormulaC18H14BrCl2N3O3S
Molecular Weight503.21 g/mol
Exact Mass500.93
IUPAC Name2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=NN=C2NC(=O)CS2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14BrCl2N3O3S/c1-26-15-4-11(7-22-24-18-23-17(25)9-28-18)13(19)6-16(15)27-8-10-2-3-12(20)5-14(10)21/h2-7H,8-9H2,1H3,(H,23,24,25)
InChIKeyOAKCZRNVQATQOZ-UHFFFAOYSA-N
XLogP4.90
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.21
LogP ≤ 54.90
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

2-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573960
2-[(2-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576222
2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576315
2-[(2-chloro-5-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576097
2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929682
(2E)-2-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699741
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137051074
methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
CID 168575415
methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575416
2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573992
2-[[2-[(3-bromophenyl)methoxy]-5-chlorophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575879
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-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575546) is 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(C=NN=C2NC(=O)CS2)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is OAKCZRNVQATQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O3S/c1-26-15-4-11(7-22-24-18-23-17(25)9-28-18)13(19)6-16(15)27-8-10-2-3-12(20)5-14(10)21/h2-7H,8-9H2,1H3,(H,23,24,25).
What are the key properties of 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 503.21 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).