methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate

C21H21N3O5S — CID 168574877

IUPACmethyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2cccc(C=NN=C3NC(=O)CS3)c2)cc1
InChIInChI=1S/C21H21N3O5S/c1-27-20(26)16-6-8-17(9-7-16)28-10-3-11-29-18-5-2-4-15(12-18)13-22-24-21-23-19(25)14-30-21/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,23,24,25)
InChIKeyUUOITRDUCUXOMD-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.87
Rot. Bonds9

About methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate

methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate (PubChem CID 168574877) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate
PubChem CID168574877
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2cccc(C=NN=C3NC(=O)CS3)c2)cc1
InChIInChI=1S/C21H21N3O5S/c1-27-20(26)16-6-8-17(9-7-16)28-10-3-11-29-18-5-2-4-15(12-18)13-22-24-21-23-19(25)14-30-21/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,23,24,25)
InChIKeyUUOITRDUCUXOMD-UHFFFAOYSA-N
XLogP2.87
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate with MolForge

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Related Compounds

2-[[3-(2-methoxyethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576478
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
2-[[3-(methoxymethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574514
2-[[3-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574260
[4-[[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 135736980
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168574061
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 172920526
2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622268
2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576641
2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929682

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate (CID 168574877) is methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate is COC(=O)c1ccc(OCCCOc2cccc(C=NN=C3NC(=O)CS3)c2)cc1.
What is the InChIKey of methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate?
The InChIKey is UUOITRDUCUXOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-27-20(26)16-6-8-17(9-7-16)28-10-3-11-29-18-5-2-4-15(12-18)13-22-24-21-23-19(25)14-30-21/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,23,24,25).
What are the key properties of methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate?
methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate has a molecular weight of 427.48 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate is sourced from PubChem (CID 168574877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).