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

C20H24FN3O4S — CID 172925095

IUPACmethyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOCc1cc(F)ccc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C20H24FN3O4S/c1-3-4-5-6-9-28-13-15-10-16(21)8-7-14(15)12-22-24-20-23-19(26)17(29-20)11-18(25)27-2/h7-8,10-12H,3-6,9,13H2,1-2H3,(H,23,24,26)/b17-11+,22-12?
InChIKeyZABBYTBXUKUIQN-GYYFJWFLSA-N
MW421.49 g/mol
LogP3.53
Rot. Bonds10

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

methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925095) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925095
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOCc1cc(F)ccc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C20H24FN3O4S/c1-3-4-5-6-9-28-13-15-10-16(21)8-7-14(15)12-22-24-20-23-19(26)17(29-20)11-18(25)27-2/h7-8,10-12H,3-6,9,13H2,1-2H3,(H,23,24,26)/b17-11+,22-12?
InChIKeyZABBYTBXUKUIQN-GYYFJWFLSA-N
XLogP3.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
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-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924922
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-[[2-(cyclopropylmethoxymethyl)-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925119
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-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924964
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-[(5-chloro-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926080
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-[[2-[(dibutylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925029
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-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927129
methyl (2E)-2-[(2Z)-2-[[2-[(dipropylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925017

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925095) is methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCCCCCOCc1cc(F)ccc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ZABBYTBXUKUIQN-GYYFJWFLSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-3-4-5-6-9-28-13-15-10-16(21)8-7-14(15)12-22-24-20-23-19(26)17(29-20)11-18(25)27-2/h7-8,10-12H,3-6,9,13H2,1-2H3,(H,23,24,26)/b17-11+,22-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 421.49 g/mol, XLogP of 3.53, 10 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-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).