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

C17H13F6N3O5S — CID 172926236

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(F)(F)C(F)C(F)(F)F)c(OC)c2)NC1=O
InChIInChI=1S/C17H13F6N3O5S/c1-29-10-5-8(3-4-9(10)31-17(22,23)14(18)16(19,20)21)7-24-26-15-25-13(28)11(32-15)6-12(27)30-2/h3-7,14H,1-2H3,(H,25,26,28)/b11-6+,24-7?
InChIKeyLDHSPUZKUYXOFK-MHTRYSDRSA-N
MW485.36 g/mol
LogP3.18
Rot. Bonds7

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

methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926236) has the molecular formula C17H13F6N3O5S and a molecular weight of 485.36 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926236
Molecular FormulaC17H13F6N3O5S
Molecular Weight485.36 g/mol
Exact Mass485.05
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(F)(F)C(F)C(F)(F)F)c(OC)c2)NC1=O
InChIInChI=1S/C17H13F6N3O5S/c1-29-10-5-8(3-4-9(10)31-17(22,23)14(18)16(19,20)21)7-24-26-15-25-13(28)11(32-15)6-12(27)30-2/h3-7,14H,1-2H3,(H,25,26,28)/b11-6+,24-7?
InChIKeyLDHSPUZKUYXOFK-MHTRYSDRSA-N
XLogP3.18
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-methoxy-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926983
methyl (2E)-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925734
[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid
CID 172926792
methyl (2E)-2-[(2Z)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925664
propan-2-yl 2-[2-methoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 172926530
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921
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-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2E)-2-[(2Z)-2-[[4-(1,1-difluoroethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927289
[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172926919
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] propanoate
CID 172926134

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926236) is methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(F)(F)C(F)C(F)(F)F)c(OC)c2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LDHSPUZKUYXOFK-MHTRYSDRSA-N. The full InChI is InChI=1S/C17H13F6N3O5S/c1-29-10-5-8(3-4-9(10)31-17(22,23)14(18)16(19,20)21)7-24-26-15-25-13(28)11(32-15)6-12(27)30-2/h3-7,14H,1-2H3,(H,25,26,28)/b11-6+,24-7?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 485.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).