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

C14H8ClF4N3O3S — CID 172924637

IUPACmethyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(C(F)(F)F)cc(Cl)c2F)NC1=O
InChIInChI=1S/C14H8ClF4N3O3S/c1-25-10(23)4-9-12(24)21-13(26-9)22-20-5-6-2-7(14(17,18)19)3-8(15)11(6)16/h2-5H,1H3,(H,21,22,24)/b9-4+,20-5?
InChIKeyJOLDPTMAPPPKSX-IIYVZTFGSA-N
MW409.75 g/mol
LogP3.11
Rot. Bonds3

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

methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924637) has the molecular formula C14H8ClF4N3O3S and a molecular weight of 409.75 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924637
Molecular FormulaC14H8ClF4N3O3S
Molecular Weight409.75 g/mol
Exact Mass408.99
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cc(C(F)(F)F)cc(Cl)c2F)NC1=O
InChIInChI=1S/C14H8ClF4N3O3S/c1-25-10(23)4-9-12(24)21-13(26-9)22-20-5-6-2-7(14(17,18)19)3-8(15)11(6)16/h2-5H,1H3,(H,21,22,24)/b9-4+,20-5?
InChIKeyJOLDPTMAPPPKSX-IIYVZTFGSA-N
XLogP3.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-iodo-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926749
methyl (2E)-2-[(2Z)-2-[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834
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-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925506
methyl (2E)-2-[(2Z)-2-[(2,5-dichloro-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925423
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-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
methyl (2E)-2-[(2Z)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926248
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
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-[[4-(1,1-difluoroethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927289
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924637) is methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cc(C(F)(F)F)cc(Cl)c2F)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is JOLDPTMAPPPKSX-IIYVZTFGSA-N. The full InChI is InChI=1S/C14H8ClF4N3O3S/c1-25-10(23)4-9-12(24)21-13(26-9)22-20-5-6-2-7(14(17,18)19)3-8(15)11(6)16/h2-5H,1H3,(H,21,22,24)/b9-4+,20-5?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 409.75 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).