[(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H24N2O5S — CID 126216455

IUPAC[(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O
InChIInChI=1S/C20H24N2O5S/c1-3-14(2)27-18(23)13-22-19(24)17(28-20(22)25)12-15-4-6-16(7-5-15)21-8-10-26-11-9-21/h4-7,12,14H,3,8-11,13H2,1-2H3/b17-12+/t14-/m1/s1
InChIKeyFSNDRNVJQFEVQQ-RFRKOGIWSA-N
MW404.49 g/mol
LogP2.90
Rot. Bonds6

About [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126216455) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126216455
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O
InChIInChI=1S/C20H24N2O5S/c1-3-14(2)27-18(23)13-22-19(24)17(28-20(22)25)12-15-4-6-16(7-5-15)21-8-10-26-11-9-21/h4-7,12,14H,3,8-11,13H2,1-2H3/b17-12+/t14-/m1/s1
InChIKeyFSNDRNVJQFEVQQ-RFRKOGIWSA-N
XLogP2.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177487
methyl 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177486
5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 2930007
[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126206714
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126148288
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6385306
[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205659
2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126209026
ethyl 2-[(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126259769
2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126168728
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205207

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126216455) is [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is FSNDRNVJQFEVQQ-RFRKOGIWSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-14(2)27-18(23)13-22-19(24)17(28-20(22)25)12-15-4-6-16(7-5-15)21-8-10-26-11-9-21/h4-7,12,14H,3,8-11,13H2,1-2H3/b17-12+/t14-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 404.49 g/mol, XLogP of 2.90, 6 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-[(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126216455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).