methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate

C23H22ClNO6S — CID 126220034

IUPACmethyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C23H22ClNO6S/c1-3-30-18-12-16(11-17(24)21(18)31-14-20(26)29-2)13-19-22(27)25(23(28)32-19)10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10,14H2,1-2H3/b19-13-
InChIKeyVTIKOPOXUBPJEV-UYRXBGFRSA-N
MW475.95 g/mol
LogP4.57
Rot. Bonds9

About methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 126220034) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
PubChem CID126220034
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Namemethyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C23H22ClNO6S/c1-3-30-18-12-16(11-17(24)21(18)31-14-20(26)29-2)13-19-22(27)25(23(28)32-19)10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10,14H2,1-2H3/b19-13-
InChIKeyVTIKOPOXUBPJEV-UYRXBGFRSA-N
XLogP4.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.57
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'}

Analyze methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate with MolForge

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Related Compounds

2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126013596
methyl 2-[2-chloro-6-ethoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4021997
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126218696
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126132787
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126352425
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154506
methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242314
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135488
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012120
methyl 2-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124663502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate (CID 126220034) is methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is VTIKOPOXUBPJEV-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-3-30-18-12-16(11-17(24)21(18)31-14-20(26)29-2)13-19-22(27)25(23(28)32-19)10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10,14H2,1-2H3/b19-13-.
What are the key properties of methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate?
methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 475.95 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126220034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).