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

C16H15BrFNO4S — CID 126206714

IUPAC[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C16H15BrFNO4S/c1-3-9(2)23-14(20)8-19-15(21)13(24-16(19)22)7-10-4-5-12(18)11(17)6-10/h4-7,9H,3,8H2,1-2H3/b13-7+/t9-/m0/s1
InChIKeyHPIGUKGERNXJMD-PBJWJZLWSA-N
MW416.27 g/mol
LogP3.97
Rot. Bonds5

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

[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126206714) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126206714
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C16H15BrFNO4S/c1-3-9(2)23-14(20)8-19-15(21)13(24-16(19)22)7-10-4-5-12(18)11(17)6-10/h4-7,9H,3,8H2,1-2H3/b13-7+/t9-/m0/s1
InChIKeyHPIGUKGERNXJMD-PBJWJZLWSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(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-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126202367
propan-2-yl 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642076
[(2S)-butan-2-yl] 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126221243
[(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-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205207
[(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-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205659
[(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
[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126206631
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126210289
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126206714) is [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O.
What is the InChIKey of [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HPIGUKGERNXJMD-PBJWJZLWSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-3-9(2)23-14(20)8-19-15(21)13(24-16(19)22)7-10-4-5-12(18)11(17)6-10/h4-7,9H,3,8H2,1-2H3/b13-7+/t9-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 416.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126206714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).