methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate

C20H17FN2O5S — CID 22669012

IUPACmethyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C20H17FN2O5S/c1-27-19(25)15(22)9-11-2-5-13(6-3-11)28-16-7-4-12(8-14(16)21)10-17-18(24)23-20(26)29-17/h2-8,10,15H,9,22H2,1H3,(H,23,24,26)/b17-10-
InChIKeyIGONZXKWPXGJJN-YVLHZVERSA-N
MW416.43 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate

methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate (PubChem CID 22669012) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
PubChem CID22669012
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C20H17FN2O5S/c1-27-19(25)15(22)9-11-2-5-13(6-3-11)28-16-7-4-12(8-14(16)21)10-17-18(24)23-20(26)29-17/h2-8,10,15H,9,22H2,1H3,(H,23,24,26)/b17-10-
InChIKeyIGONZXKWPXGJJN-YVLHZVERSA-N
XLogP2.98
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.98
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 (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-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 87236565
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
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
methyl 2-amino-3-[2-amino-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 87407503
methyl 2-(2-aminopropanoylamino)-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 11190587
3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 11167933
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-nitrophenyl]propanoate
CID 87236561
2-[5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-chlorophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90853740
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-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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate (CID 22669012) is methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2F)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate?
The InChIKey is IGONZXKWPXGJJN-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-27-19(25)15(22)9-11-2-5-13(6-3-11)28-16-7-4-12(8-14(16)21)10-17-18(24)23-20(26)29-17/h2-8,10,15H,9,22H2,1H3,(H,23,24,26)/b17-10-.
What are the key properties of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate?
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate has a molecular weight of 416.43 g/mol, XLogP of 2.98, 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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate is sourced from PubChem (CID 22669012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).