[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate

C24H25NO6S — CID 126206631

IUPAC[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O
InChIInChI=1S/C24H25NO6S/c1-3-17(2)31-22(26)16-25-23(27)21(32-24(25)28)15-18-8-7-11-20(14-18)30-13-12-29-19-9-5-4-6-10-19/h4-11,14-15,17H,3,12-13,16H2,1-2H3/b21-15+/t17-/m0/s1
InChIKeyICDQKZKNRKDRCU-LBSLPOPVSA-N
MW455.53 g/mol
LogP4.52
Rot. Bonds10

About [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 126206631) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID126206631
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O
InChIInChI=1S/C24H25NO6S/c1-3-17(2)31-22(26)16-25-23(27)21(32-24(25)28)15-18-8-7-11-20(14-18)30-13-12-29-19-9-5-4-6-10-19/h4-11,14-15,17H,3,12-13,16H2,1-2H3/b21-15+/t17-/m0/s1
InChIKeyICDQKZKNRKDRCU-LBSLPOPVSA-N
XLogP4.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209347
[(2S)-butan-2-yl] 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126218016
2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665751
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205207
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126359942
[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214274
[(2R)-butan-2-yl] 2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126218264
[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126206714
(5E)-3-[(4-methylphenyl)methyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664987
2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 71951839
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213797

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate (CID 126206631) is [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O.
What is the InChIKey of [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ICDQKZKNRKDRCU-LBSLPOPVSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-3-17(2)31-22(26)16-25-23(27)21(32-24(25)28)15-18-8-7-11-20(14-18)30-13-12-29-19-9-5-4-6-10-19/h4-11,14-15,17H,3,12-13,16H2,1-2H3/b21-15+/t17-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 455.53 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126206631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).