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

C19H22FN3O4S — CID 172924836

IUPACmethyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOc1ccc(F)cc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C19H22FN3O4S/c1-3-4-5-6-9-27-15-8-7-14(20)10-13(15)12-21-23-19-22-18(25)16(28-19)11-17(24)26-2/h7-8,10-12H,3-6,9H2,1-2H3,(H,22,23,25)/b16-11+,21-12?
InChIKeyWTQGLGUKVGBDPI-WNRROJSISA-N
MW407.47 g/mol
LogP3.39
Rot. Bonds9

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

methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924836) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924836
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOc1ccc(F)cc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C19H22FN3O4S/c1-3-4-5-6-9-27-15-8-7-14(20)10-13(15)12-21-23-19-22-18(25)16(28-19)11-17(24)26-2/h7-8,10-12H,3-6,9H2,1-2H3,(H,22,23,25)/b16-11+,21-12?
InChIKeyWTQGLGUKVGBDPI-WNRROJSISA-N
XLogP3.39
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.39
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-chloro-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926080
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-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924964
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-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
methyl (2E)-2-[(2Z)-2-[(4-fluoro-2-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924781
methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924922
methyl (2E)-2-[(2Z)-2-[[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925066
[4-methoxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172924586
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925877
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924836) is methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCCCCCOc1ccc(F)cc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WTQGLGUKVGBDPI-WNRROJSISA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-3-4-5-6-9-27-15-8-7-14(20)10-13(15)12-21-23-19-22-18(25)16(28-19)11-17(24)26-2/h7-8,10-12H,3-6,9H2,1-2H3,(H,22,23,25)/b16-11+,21-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.39, 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-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).