methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate

C26H28N2O6S — CID 3382227

IUPACmethyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
SMILESC=CCc1cc(C=C2S/C(=N/c3ccccc3)N(CCOC)C2=O)cc(OC)c1OCC(=O)OC
InChIInChI=1S/C26H28N2O6S/c1-5-9-19-14-18(15-21(32-3)24(19)34-17-23(29)33-4)16-22-25(30)28(12-13-31-2)26(35-22)27-20-10-7-6-8-11-20/h5-8,10-11,14-16H,1,9,12-13,17H2,2-4H3/b22-16?,27-26+
InChIKeyWBHKQCMJOZWIBK-OWCWSJLYSA-N
MW496.59 g/mol
LogP4.23
Rot. Bonds11

About methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate

methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate (PubChem CID 3382227) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
PubChem CID3382227
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Namemethyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
SMILESC=CCc1cc(C=C2S/C(=N/c3ccccc3)N(CCOC)C2=O)cc(OC)c1OCC(=O)OC
InChIInChI=1S/C26H28N2O6S/c1-5-9-19-14-18(15-21(32-3)24(19)34-17-23(29)33-4)16-22-25(30)28(12-13-31-2)26(35-22)27-20-10-7-6-8-11-20/h5-8,10-11,14-16H,1,9,12-13,17H2,2-4H3/b22-16?,27-26+
InChIKeyWBHKQCMJOZWIBK-OWCWSJLYSA-N
XLogP4.23
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate with MolForge

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Related Compounds

2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5226804
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 2720807
methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 73380730
methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6531113
(5E)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484943
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484950
(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484951
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5132180
(5E)-3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126151810
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
3-(2-methoxyethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5206727
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate?
The IUPAC name of methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate (CID 3382227) is methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate?
The canonical SMILES for methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate is C=CCc1cc(C=C2S/C(=N/c3ccccc3)N(CCOC)C2=O)cc(OC)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate?
The InChIKey is WBHKQCMJOZWIBK-OWCWSJLYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-5-9-19-14-18(15-21(32-3)24(19)34-17-23(29)33-4)16-22-25(30)28(12-13-31-2)26(35-22)27-20-10-7-6-8-11-20/h5-8,10-11,14-16H,1,9,12-13,17H2,2-4H3/b22-16?,27-26+.
What are the key properties of methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate?
methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate has a molecular weight of 496.59 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate is sourced from PubChem (CID 3382227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).