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

C20H15BrFN3O4S — CID 172925057

IUPACmethyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(OCc3cc(F)ccc3Br)c2)NC1=O
InChIInChI=1S/C20H15BrFN3O4S/c1-28-18(26)9-17-19(27)24-20(30-17)25-23-10-12-3-2-4-15(7-12)29-11-13-8-14(22)5-6-16(13)21/h2-10H,11H2,1H3,(H,24,25,27)/b17-9+,23-10?
InChIKeyADZULKWIULILOZ-SLBZYTGRSA-N
MW492.33 g/mol
LogP3.78
Rot. Bonds6

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

methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925057) has the molecular formula C20H15BrFN3O4S and a molecular weight of 492.33 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925057
Molecular FormulaC20H15BrFN3O4S
Molecular Weight492.33 g/mol
Exact Mass491.00
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(OCc3cc(F)ccc3Br)c2)NC1=O
InChIInChI=1S/C20H15BrFN3O4S/c1-28-18(26)9-17-19(27)24-20(30-17)25-23-10-12-3-2-4-15(7-12)29-11-13-8-14(22)5-6-16(13)21/h2-10H,11H2,1H3,(H,24,25,27)/b17-9+,23-10?
InChIKeyADZULKWIULILOZ-SLBZYTGRSA-N
XLogP3.78
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 53.78
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-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925718
methyl (2E)-2-[(2Z)-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925869
methyl (2E)-2-[(2Z)-2-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574089
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925356
methyl (2E)-2-[(2Z)-2-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925194
methyl (2E)-2-[(2Z)-2-[(3-bromo-4-methylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926697
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
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-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925057) is methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc(OCc3cc(F)ccc3Br)c2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ADZULKWIULILOZ-SLBZYTGRSA-N. The full InChI is InChI=1S/C20H15BrFN3O4S/c1-28-18(26)9-17-19(27)24-20(30-17)25-23-10-12-3-2-4-15(7-12)29-11-13-8-14(22)5-6-16(13)21/h2-10H,11H2,1H3,(H,24,25,27)/b17-9+,23-10?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 492.33 g/mol, XLogP of 3.78, 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-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).