ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C21H18ClNO6S — CID 1231666

IUPACethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H18ClNO6S/c1-3-28-19(24)12-29-16-9-4-13(10-17(16)27-2)11-18-20(25)23(21(26)30-18)15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3/b18-11-
InChIKeyGYOIZNGUNQHUGV-WQRHYEAKSA-N
MW447.90 g/mol
LogP4.53
Rot. Bonds7

About ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 1231666) has the molecular formula C21H18ClNO6S and a molecular weight of 447.90 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID1231666
Molecular FormulaC21H18ClNO6S
Molecular Weight447.90 g/mol
Exact Mass447.05
IUPAC Nameethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C21H18ClNO6S/c1-3-28-19(24)12-29-16-9-4-13(10-17(16)27-2)11-18-20(25)23(21(26)30-18)15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3/b18-11-
InChIKeyGYOIZNGUNQHUGV-WQRHYEAKSA-N
XLogP4.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
ethyl 2-[4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126195252
2-[2-methoxy-4-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6198800
(5Z)-3-(4-chlorophenyl)-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126331129
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
2-[4-[(E)-[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420973
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
ethyl 2-[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126217311
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420992
ethyl 2-[2-methoxy-5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126209592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 1231666) is ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is GYOIZNGUNQHUGV-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18ClNO6S/c1-3-28-19(24)12-29-16-9-4-13(10-17(16)27-2)11-18-20(25)23(21(26)30-18)15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3/b18-11-.
What are the key properties of ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 447.90 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 1231666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).