[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H24BrNO6S — CID 126210289

IUPAC[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O
InChIInChI=1S/C24H24BrNO6S/c1-4-15(2)32-21(27)13-26-23(28)20(33-24(26)29)12-17-10-18(25)22(19(11-17)30-3)31-14-16-8-6-5-7-9-16/h5-12,15H,4,13-14H2,1-3H3/b20-12+/t15-/m1/s1
InChIKeyAJMYMIBHPUDLHW-RVZJCZPVSA-N
MW534.43 g/mol
LogP5.41
Rot. Bonds9

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

[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126210289) has the molecular formula C24H24BrNO6S and a molecular weight of 534.43 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126210289
Molecular FormulaC24H24BrNO6S
Molecular Weight534.43 g/mol
Exact Mass533.05
IUPAC Name[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O
InChIInChI=1S/C24H24BrNO6S/c1-4-15(2)32-21(27)13-26-23(28)20(33-24(26)29)12-17-10-18(25)22(19(11-17)30-3)31-14-16-8-6-5-7-9-16/h5-12,15H,4,13-14H2,1-3H3/b20-12+/t15-/m1/s1
InChIKeyAJMYMIBHPUDLHW-RVZJCZPVSA-N
XLogP5.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.41
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

[(2S)-butan-2-yl] 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126208757
[(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
methyl 2-[(5Z)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235666
2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126139272
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126064453
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664029
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126079792
[(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126204307
ethyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126053547
2-[(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126131626
propan-2-yl 2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642406

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(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) is [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is AJMYMIBHPUDLHW-RVZJCZPVSA-N. The full InChI is InChI=1S/C24H24BrNO6S/c1-4-15(2)32-21(27)13-26-23(28)20(33-24(26)29)12-17-10-18(25)22(19(11-17)30-3)31-14-16-8-6-5-7-9-16/h5-12,15H,4,13-14H2,1-3H3/b20-12+/t15-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 534.43 g/mol, XLogP of 5.41, 9 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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126210289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).