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

C22H21NO6S — CID 126013596

IUPACmethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C22H21NO6S/c1-27-18-12-16(8-9-17(18)29-14-20(24)28-2)13-19-21(25)23(22(26)30-19)11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3/b19-13-
InChIKeyMMUPTTQQCDJZFB-UYRXBGFRSA-N
MW427.48 g/mol
LogP3.53
Rot. Bonds8

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

methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126013596) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID126013596
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Namemethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C22H21NO6S/c1-27-18-12-16(8-9-17(18)29-14-20(24)28-2)13-19-21(25)23(22(26)30-19)11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3/b19-13-
InChIKeyMMUPTTQQCDJZFB-UYRXBGFRSA-N
XLogP3.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.53
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

methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126218696
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126141735
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126220034
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 6198791
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
2-[4-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126133888
N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126273201
methyl 2-[4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 7275993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 126013596) is methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is MMUPTTQQCDJZFB-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-27-18-12-16(8-9-17(18)29-14-20(24)28-2)13-19-21(25)23(22(26)30-19)11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3/b19-13-.
What are the key properties of methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 427.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126013596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).