methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate

C20H16F2N2O5S — CID 87236565

IUPACmethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc(F)c(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1
InChIInChI=1S/C20H16F2N2O5S/c1-28-19(26)15(23)8-11-6-13(21)17(14(22)7-11)29-12-4-2-10(3-5-12)9-16-18(25)24-20(27)30-16/h2-7,9,15H,8,23H2,1H3,(H,24,25,27)
InChIKeyJIFOUHKXLHEKOI-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate

methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate (PubChem CID 87236565) has the molecular formula C20H16F2N2O5S and a molecular weight of 434.42 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
PubChem CID87236565
Molecular FormulaC20H16F2N2O5S
Molecular Weight434.42 g/mol
Exact Mass434.07
IUPAC Namemethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc(F)c(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1
InChIInChI=1S/C20H16F2N2O5S/c1-28-19(26)15(23)8-11-6-13(21)17(14(22)7-11)29-12-4-2-10(3-5-12)9-16-18(25)24-20(27)30-16/h2-7,9,15H,8,23H2,1H3,(H,24,25,27)
InChIKeyJIFOUHKXLHEKOI-UHFFFAOYSA-N
XLogP3.12
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
CID 22669012
methyl (2S)-2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoate;hydrochloride
CID 87588110
methyl 2-amino-3-[2-amino-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 87407503
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-nitrophenyl]propanoate
CID 87236561
2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid
CID 10363833
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966
methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 11190587
methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 11685006
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
methyl (2S)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87587680
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 173204215
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate (CID 87236565) is methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate is COC(=O)C(N)Cc1cc(F)c(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1.
What is the InChIKey of methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate?
The InChIKey is JIFOUHKXLHEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O5S/c1-28-19(26)15(23)8-11-6-13(21)17(14(22)7-11)29-12-4-2-10(3-5-12)9-16-18(25)24-20(27)30-16/h2-7,9,15H,8,23H2,1H3,(H,24,25,27).
What are the key properties of methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate?
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate has a molecular weight of 434.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 87236565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).