methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C19H21F2N3O4S — CID 172924964

IUPACmethyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOc1c(F)cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc1F
InChIInChI=1S/C19H21F2N3O4S/c1-3-4-5-6-7-28-17-13(20)8-12(9-14(17)21)11-22-24-19-23-18(26)15(29-19)10-16(25)27-2/h8-11H,3-7H2,1-2H3,(H,23,24,26)/b15-10+,22-11?
InChIKeyXUTMSKMBQONGOQ-AQPBGNOXSA-N
MW425.46 g/mol
LogP3.53
Rot. Bonds9

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

methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924964) has the molecular formula C19H21F2N3O4S and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924964
Molecular FormulaC19H21F2N3O4S
Molecular Weight425.46 g/mol
Exact Mass425.12
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOc1c(F)cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc1F
InChIInChI=1S/C19H21F2N3O4S/c1-3-4-5-6-7-28-17-13(20)8-12(9-14(17)21)11-22-24-19-23-18(26)15(29-19)10-16(25)27-2/h8-11H,3-7H2,1-2H3,(H,23,24,26)/b15-10+,22-11?
InChIKeyXUTMSKMBQONGOQ-AQPBGNOXSA-N
XLogP3.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924836
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-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925500
methyl (2E)-2-[(2Z)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814
methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925095
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921
methyl (2E)-2-[(2Z)-2-[(3,5-dibromo-2-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926441
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925481
methyl (2E)-2-[(2Z)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
methyl (2E)-2-[(2Z)-2-[(6-ethoxy-2,3,4-trifluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927283
methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924964) is methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCCCCCOc1c(F)cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc1F.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is XUTMSKMBQONGOQ-AQPBGNOXSA-N. The full InChI is InChI=1S/C19H21F2N3O4S/c1-3-4-5-6-7-28-17-13(20)8-12(9-14(17)21)11-22-24-19-23-18(26)15(29-19)10-16(25)27-2/h8-11H,3-7H2,1-2H3,(H,23,24,26)/b15-10+,22-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 425.46 g/mol, XLogP of 3.53, 9 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-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).