2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C18H13F4N3O3S — CID 168573938

IUPAC2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN=C2NC(=O)CS2)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H13F4N3O3S/c1-27-13-3-2-9(6-23-25-18-24-14(26)8-29-18)4-10(13)7-28-17-15(21)11(19)5-12(20)16(17)22/h2-6H,7-8H2,1H3,(H,24,25,26)
InChIKeyYJBCFKGJKDVMNJ-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.38
Rot. Bonds6

About 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168573938) has the molecular formula C18H13F4N3O3S and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168573938
Molecular FormulaC18H13F4N3O3S
Molecular Weight427.38 g/mol
Exact Mass427.06
IUPAC Name2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN=C2NC(=O)CS2)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H13F4N3O3S/c1-27-13-3-2-9(6-23-25-18-24-14(26)8-29-18)4-10(13)7-28-17-15(21)11(19)5-12(20)16(17)22/h2-6H,7-8H2,1H3,(H,24,25,26)
InChIKeyYJBCFKGJKDVMNJ-UHFFFAOYSA-N
XLogP3.38
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576623
2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576641
2-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573960
4-methoxy-3-[[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzaldehyde
CID 168575463
[2-methoxy-5-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]methyl acetate
CID 168573950
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576564
2-[(4-methoxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576131
2-[[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573940
2-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575248
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576315

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168573938) is 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C=NN=C2NC(=O)CS2)cc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is YJBCFKGJKDVMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3S/c1-27-13-3-2-9(6-23-25-18-24-14(26)8-29-18)4-10(13)7-28-17-15(21)11(19)5-12(20)16(17)22/h2-6H,7-8H2,1H3,(H,24,25,26).
What are the key properties of 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 427.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168573938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).