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

C23H24N2O6S — CID 126207720

IUPAC[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O
InChIInChI=1S/C23H24N2O6S/c1-4-15(2)31-21(26)13-25-22(27)20(32-23(25)28)12-17-5-6-18(19(11-17)29-3)30-14-16-7-9-24-10-8-16/h5-12,15H,4,13-14H2,1-3H3/b20-12+/t15-/m1/s1
InChIKeyNVSMPBXACFIQQA-RVZJCZPVSA-N
MW456.52 g/mol
LogP4.05
Rot. Bonds9

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

[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126207720) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126207720
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O
InChIInChI=1S/C23H24N2O6S/c1-4-15(2)31-21(26)13-25-22(27)20(32-23(25)28)12-17-5-6-18(19(11-17)29-3)30-14-16-7-9-24-10-8-16/h5-12,15H,4,13-14H2,1-3H3/b20-12+/t15-/m1/s1
InChIKeyNVSMPBXACFIQQA-RVZJCZPVSA-N
XLogP4.05
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

propan-2-yl 2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642406
[(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
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
propan-2-yl 2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642115
propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642407
[(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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126210289
methyl 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124546427
ethyl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2261442
propan-2-yl 2-[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126100257
N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126187425
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126207720) is [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NVSMPBXACFIQQA-RVZJCZPVSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-15(2)31-21(26)13-25-22(27)20(32-23(25)28)12-17-5-6-18(19(11-17)29-3)30-14-16-7-9-24-10-8-16/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-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 456.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126207720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).