2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H19NO7S — CID 71951839

IUPAC2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCC(C)OC(=O)CN1C(=O)SC(=Cc2ccccc2OCC(=O)O)C1=O
InChIInChI=1S/C18H19NO7S/c1-3-11(2)26-16(22)9-19-17(23)14(27-18(19)24)8-12-6-4-5-7-13(12)25-10-15(20)21/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyKZGVVHDYWRXGIZ-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.53
Rot. Bonds8

About 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 71951839) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID71951839
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCC(C)OC(=O)CN1C(=O)SC(=Cc2ccccc2OCC(=O)O)C1=O
InChIInChI=1S/C18H19NO7S/c1-3-11(2)26-16(22)9-19-17(23)14(27-18(19)24)8-12-6-4-5-7-13(12)25-10-15(20)21/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyKZGVVHDYWRXGIZ-UHFFFAOYSA-N
XLogP2.53
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350254
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126225797
[(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126204307
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126212069
[(2R)-butan-2-yl] 2-[(5E)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126212070
[(2R)-butan-2-yl] 2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126218264
[(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)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209408
tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490555
[(2R)-butan-2-yl] 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126215460
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 71951839) is 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCC(C)OC(=O)CN1C(=O)SC(=Cc2ccccc2OCC(=O)O)C1=O.
What is the InChIKey of 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KZGVVHDYWRXGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-3-11(2)26-16(22)9-19-17(23)14(27-18(19)24)8-12-6-4-5-7-13(12)25-10-15(20)21/h4-8,11H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 393.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 71951839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).