[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C22H29NO6S — CID 126214274

IUPAC[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H29NO6S/c1-6-15(5)29-20(24)12-23-21(25)19(30-22(23)26)11-16-8-9-17(28-13-14(3)4)18(10-16)27-7-2/h8-11,14-15H,6-7,12-13H2,1-5H3/b19-11-/t15-/m1/s1
InChIKeyANQUWKOPLZUYPJ-MXDDHBLUSA-N
MW435.54 g/mol
LogP4.50
Rot. Bonds10

About [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126214274) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126214274
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H29NO6S/c1-6-15(5)29-20(24)12-23-21(25)19(30-22(23)26)11-16-8-9-17(28-13-14(3)4)18(10-16)27-7-2/h8-11,14-15H,6-7,12-13H2,1-5H3/b19-11-/t15-/m1/s1
InChIKeyANQUWKOPLZUYPJ-MXDDHBLUSA-N
XLogP4.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
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

[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126363953
[(2S)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214611
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126220945
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126211050
methyl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641175
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126209905
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213548
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126217466
propan-2-yl 2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642657
2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126362751
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 6072020

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(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) is [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCC(C)C.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ANQUWKOPLZUYPJ-MXDDHBLUSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-6-15(5)29-20(24)12-23-21(25)19(30-22(23)26)11-16-8-9-17(28-13-14(3)4)18(10-16)27-7-2/h8-11,14-15H,6-7,12-13H2,1-5H3/b19-11-/t15-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 435.54 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126214274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).