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

C21H17F3N2O5S — CID 10050184

IUPACmethyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O5S/c1-30-19(28)15(25)9-12-4-7-16(14(8-12)21(22,23)24)31-13-5-2-11(3-6-13)10-17-18(27)26-20(29)32-17/h2-8,10,15H,9,25H2,1H3,(H,26,27,29)/b17-10+
InChIKeyCGJPRWMVBLTWQM-LICLKQGHSA-N
MW466.44 g/mol
LogP3.86
Rot. Bonds6

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

methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 10050184) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate
PubChem CID10050184
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Namemethyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O5S/c1-30-19(28)15(25)9-12-4-7-16(14(8-12)21(22,23)24)31-13-5-2-11(3-6-13)10-17-18(27)26-20(29)32-17/h2-8,10,15H,9,25H2,1H3,(H,26,27,29)/b17-10+
InChIKeyCGJPRWMVBLTWQM-LICLKQGHSA-N
XLogP3.86
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate (CID 10050184) is methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is CGJPRWMVBLTWQM-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c1-30-19(28)15(25)9-12-4-7-16(14(8-12)21(22,23)24)31-13-5-2-11(3-6-13)10-17-18(27)26-20(29)32-17/h2-8,10,15H,9,25H2,1H3,(H,26,27,29)/b17-10+.
What are the key properties of methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate?
methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 466.44 g/mol, XLogP of 3.86, 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-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 10050184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).