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

C22H19BrFNO5S — CID 126019381

IUPACethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O
InChIInChI=1S/C22H19BrFNO5S/c1-3-29-21(27)13(2)25-20(26)19(31-22(25)28)11-14-7-8-18(17(23)10-14)30-12-15-5-4-6-16(24)9-15/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m1/s1
InChIKeyKTSONOCFHWQLPD-OTGIAGGSSA-N
MW508.37 g/mol
LogP5.16
Rot. Bonds7

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

ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126019381) has the molecular formula C22H19BrFNO5S and a molecular weight of 508.37 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126019381
Molecular FormulaC22H19BrFNO5S
Molecular Weight508.37 g/mol
Exact Mass507.02
IUPAC Nameethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O
InChIInChI=1S/C22H19BrFNO5S/c1-3-29-21(27)13(2)25-20(26)19(31-22(25)28)11-14-7-8-18(17(23)10-14)30-12-15-5-4-6-16(24)9-15/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m1/s1
InChIKeyKTSONOCFHWQLPD-OTGIAGGSSA-N
XLogP5.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 55.16
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

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
ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924949
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-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075817
3-[[2-chloro-4-[[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3744075
(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063272
methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109242
ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017406
ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017407
3-[[4-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6103252
methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2939899

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126019381) is ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O.
What is the InChIKey of ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is KTSONOCFHWQLPD-OTGIAGGSSA-N. The full InChI is InChI=1S/C22H19BrFNO5S/c1-3-29-21(27)13(2)25-20(26)19(31-22(25)28)11-14-7-8-18(17(23)10-14)30-12-15-5-4-6-16(24)9-15/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 508.37 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126019381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).