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

C22H20N2O5S — CID 137118329

IUPAC2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C22H20N2O5S/c1-3-7-15-10-14(11-17(28-2)20(15)29-13-19(25)26)12-18-21(27)24-22(30-18)23-16-8-5-4-6-9-16/h3-6,8-12H,1,7,13H2,2H3,(H,25,26)(H,23,24,27)/b18-12-
InChIKeyHHTLBQYECVIGGO-PDGQHHTCSA-N
MW424.48 g/mol
LogP3.78
Rot. Bonds8

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

2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid (PubChem CID 137118329) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
PubChem CID137118329
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C22H20N2O5S/c1-3-7-15-10-14(11-17(28-2)20(15)29-13-19(25)26)12-18-21(27)24-22(30-18)23-16-8-5-4-6-9-16/h3-6,8-12H,1,7,13H2,2H3,(H,25,26)(H,23,24,27)/b18-12-
InChIKeyHHTLBQYECVIGGO-PDGQHHTCSA-N
XLogP3.78
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 137118316
ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
CID 137021386
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021425
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135708622
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137051049

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid (CID 137118329) is 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is HHTLBQYECVIGGO-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-7-15-10-14(11-17(28-2)20(15)29-13-19(25)26)12-18-21(27)24-22(30-18)23-16-8-5-4-6-9-16/h3-6,8-12H,1,7,13H2,2H3,(H,25,26)(H,23,24,27)/b18-12-.
What are the key properties of 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid?
2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 137118329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).