[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate

C26H22N2O6S — CID 136747919

IUPAC[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)cc2OC)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-31-19-12-10-17(15-22(19)33-3)25(30)34-20-11-9-16(13-21(20)32-2)14-23-24(29)28-26(35-23)27-18-7-5-4-6-8-18/h4-15H,1-3H3,(H,27,28,29)/b23-14+
InChIKeyCHFLZLHRJATYTK-OEAKJJBVSA-N
MW490.54 g/mol
LogP4.82
Rot. Bonds7

About [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate

[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 136747919) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID136747919
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)cc2OC)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-31-19-12-10-17(15-22(19)33-3)25(30)34-20-11-9-16(13-21(20)32-2)14-23-24(29)28-26(35-23)27-18-7-5-4-6-8-18/h4-15H,1-3H3,(H,27,28,29)/b23-14+
InChIKeyCHFLZLHRJATYTK-OEAKJJBVSA-N
XLogP4.82
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.82
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 135459174
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 135432507
[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069830
[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 137069573
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
[2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 137119019
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 137021162
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135518434
propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 137084855

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 136747919) is [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)cc2OC)cc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is CHFLZLHRJATYTK-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-31-19-12-10-17(15-22(19)33-3)25(30)34-20-11-9-16(13-21(20)32-2)14-23-24(29)28-26(35-23)27-18-7-5-4-6-8-18/h4-15H,1-3H3,(H,27,28,29)/b23-14+.
What are the key properties of [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 490.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 136747919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).