methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H16ClN3O4S — CID 172925437

IUPACmethyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2OCc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C20H16ClN3O4S/c1-27-18(25)10-17-19(26)23-20(29-17)24-22-11-14-4-2-3-5-16(14)28-12-13-6-8-15(21)9-7-13/h2-11H,12H2,1H3,(H,23,24,26)/b17-10+,22-11?
InChIKeyARQZKCZRZNSTAH-RESADWCESA-N
MW429.89 g/mol
LogP3.53
Rot. Bonds6

About methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925437) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925437
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2OCc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C20H16ClN3O4S/c1-27-18(25)10-17-19(26)23-20(29-17)24-22-11-14-4-2-3-5-16(14)28-12-13-6-8-15(21)9-7-13/h2-11H,12H2,1H3,(H,23,24,26)/b17-10+,22-11?
InChIKeyARQZKCZRZNSTAH-RESADWCESA-N
XLogP3.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926061
methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681
methyl (2E)-2-[(2Z)-2-[[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925066
methyl (2E)-2-[(2Z)-2-[[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926076
methyl (2E)-2-[(2Z)-2-[[4-[(2,3-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925063
methyl (2E)-2-[(2Z)-2-[(5-chloro-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926080
methyl (2E)-2-[(2Z)-2-[[5-chloro-2-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925710
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926872
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[(3-chloro-2-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926268

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925437) is methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccccc2OCc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ARQZKCZRZNSTAH-RESADWCESA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-27-18(25)10-17-19(26)23-20(29-17)24-22-11-14-4-2-3-5-16(14)28-12-13-6-8-15(21)9-7-13/h2-11H,12H2,1H3,(H,23,24,26)/b17-10+,22-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 429.89 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).