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

C22H19ClN2O5S — CID 137118316

IUPAC2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C22H19ClN2O5S/c1-3-4-14-9-13(10-17(29-2)20(14)30-12-19(26)27)11-18-21(28)25-22(31-18)24-16-7-5-15(23)6-8-16/h3,5-11H,1,4,12H2,2H3,(H,26,27)(H,24,25,28)/b18-11-
InChIKeyCSFXRDAEOARHMT-WQRHYEAKSA-N
MW458.92 g/mol
LogP4.43
Rot. Bonds8

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

2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 137118316) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
PubChem CID137118316
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C22H19ClN2O5S/c1-3-4-14-9-13(10-17(29-2)20(14)30-12-19(26)27)11-18-21(28)25-22(31-18)24-16-7-5-15(23)6-8-16/h3,5-11H,1,4,12H2,2H3,(H,26,27)(H,24,25,28)/b18-11-
InChIKeyCSFXRDAEOARHMT-WQRHYEAKSA-N
XLogP4.43
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.43
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-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
CID 137118329
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
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079517
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020840
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 137107732
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
(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-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 137074789
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134
(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021425

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 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) is 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is CSFXRDAEOARHMT-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-3-4-14-9-13(10-17(29-2)20(14)30-12-19(26)27)11-18-21(28)25-22(31-18)24-16-7-5-15(23)6-8-16/h3,5-11H,1,4,12H2,2H3,(H,26,27)(H,24,25,28)/b18-11-.
What are the key properties of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 458.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 137118316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).