methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H20FNO6S — CID 124664340

IUPACmethyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H20FNO6S/c1-3-29-18-10-14(8-9-17(18)30-13-20(25)28-2)11-19-21(26)24(22(27)31-19)12-15-6-4-5-7-16(15)23/h4-11H,3,12-13H2,1-2H3/b19-11+
InChIKeyAHKSUQHHVJVLCE-YBFXNURJSA-N
MW445.47 g/mol
LogP4.01
Rot. Bonds8

About methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 124664340) has the molecular formula C22H20FNO6S and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID124664340
Molecular FormulaC22H20FNO6S
Molecular Weight445.47 g/mol
Exact Mass445.10
IUPAC Namemethyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H20FNO6S/c1-3-29-18-10-14(8-9-17(18)30-13-20(25)28-2)11-19-21(26)24(22(27)31-19)12-15-6-4-5-7-16(15)23/h4-11H,3,12-13H2,1-2H3/b19-11+
InChIKeyAHKSUQHHVJVLCE-YBFXNURJSA-N
XLogP4.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.01
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-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124663502
methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124664242
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-iodophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124642537
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
methyl 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126172022
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124664870
methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3822992
3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3496747
2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 124664441
5-[(4-ethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73462937
ethyl 2-[5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3537101
methyl 2-[4-[(E)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126275970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 124664340) is methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is AHKSUQHHVJVLCE-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20FNO6S/c1-3-29-18-10-14(8-9-17(18)30-13-20(25)28-2)11-19-21(26)24(22(27)31-19)12-15-6-4-5-7-16(15)23/h4-11H,3,12-13H2,1-2H3/b19-11+.
What are the key properties of methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 445.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124664340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).