methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C21H17BrFNO5S — CID 126109242

IUPACmethyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O
InChIInChI=1S/C21H17BrFNO5S/c1-12(20(26)28-2)24-19(25)18(30-21(24)27)10-14-9-15(22)6-7-17(14)29-11-13-4-3-5-16(23)8-13/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m1/s1
InChIKeyWPDZWVNKFQCBMX-SGEFVQMOSA-N
MW494.34 g/mol
LogP4.76
Rot. Bonds6

About methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126109242) has the molecular formula C21H17BrFNO5S and a molecular weight of 494.34 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126109242
Molecular FormulaC21H17BrFNO5S
Molecular Weight494.34 g/mol
Exact Mass493.00
IUPAC Namemethyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O
InChIInChI=1S/C21H17BrFNO5S/c1-12(20(26)28-2)24-19(25)18(30-21(24)27)10-14-9-15(22)6-7-17(14)29-11-13-4-3-5-16(23)8-13/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m1/s1
InChIKeyWPDZWVNKFQCBMX-SGEFVQMOSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R)-2-[(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075764
methyl (2S)-2-[(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075817
methyl (2S)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105218
methyl (2R)-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126078365
methyl (2S)-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076270
ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126019381
(5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126022931
methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126081725
ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017339
methyl 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2793386
3-[[2-methoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2187469
3-[[2-methoxy-4-[(Z)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 2187470

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126109242) is methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is WPDZWVNKFQCBMX-SGEFVQMOSA-N. The full InChI is InChI=1S/C21H17BrFNO5S/c1-12(20(26)28-2)24-19(25)18(30-21(24)27)10-14-9-15(22)6-7-17(14)29-11-13-4-3-5-16(23)8-13/h3-10,12H,11H2,1-2H3/b18-10+/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 494.34 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126109242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).