ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate

C17H21N3O5S — CID 168575623

IUPACethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(C=NN=C2NC(=O)CS2)cccc1OC
InChIInChI=1S/C17H21N3O5S/c1-3-24-15(22)8-5-9-25-16-12(6-4-7-13(16)23-2)10-18-20-17-19-14(21)11-26-17/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,20,21)
InChIKeyRHARXCPFOABODD-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.97
Rot. Bonds9

About ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate

ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate (PubChem CID 168575623) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate
PubChem CID168575623
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Nameethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1c(C=NN=C2NC(=O)CS2)cccc1OC
InChIInChI=1S/C17H21N3O5S/c1-3-24-15(22)8-5-9-25-16-12(6-4-7-13(16)23-2)10-18-20-17-19-14(21)11-26-17/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,20,21)
InChIKeyRHARXCPFOABODD-UHFFFAOYSA-N
XLogP1.97
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.97
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 ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate with MolForge

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Related Compounds

2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576207
2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576289
(2E)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135890207
ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575510
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl acetate
CID 168576098
2-[2-[(3-methoxy-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620142
[2-methoxy-5-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]methyl acetate
CID 168573950
2-[(2-chloro-5-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576097
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
ethyl 2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]pyridine-4-carboxylate
CID 168575735

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate (CID 168575623) is ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate is CCOC(=O)CCCOc1c(C=NN=C2NC(=O)CS2)cccc1OC.
What is the InChIKey of ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate?
The InChIKey is RHARXCPFOABODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-3-24-15(22)8-5-9-25-16-12(6-4-7-13(16)23-2)10-18-20-17-19-14(21)11-26-17/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate?
ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate has a molecular weight of 379.44 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate is sourced from PubChem (CID 168575623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).