2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C17H18BrNO6S — CID 126139272

IUPAC2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC
InChIInChI=1S/C17H18BrNO6S/c1-4-9(2)25-15-11(18)5-10(6-12(15)24-3)7-13-16(22)19(8-14(20)21)17(23)26-13/h5-7,9H,4,8H2,1-3H3,(H,20,21)/b13-7+/t9-/m1/s1
InChIKeyYVGDXLKDTIDLOZ-MRACZJACSA-N
MW444.30 g/mol
LogP3.76
Rot. Bonds7

About 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126139272) has the molecular formula C17H18BrNO6S and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126139272
Molecular FormulaC17H18BrNO6S
Molecular Weight444.30 g/mol
Exact Mass443.00
IUPAC Name2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC
InChIInChI=1S/C17H18BrNO6S/c1-4-9(2)25-15-11(18)5-10(6-12(15)24-3)7-13-16(22)19(8-14(20)21)17(23)26-13/h5-7,9H,4,8H2,1-3H3,(H,20,21)/b13-7+/t9-/m1/s1
InChIKeyYVGDXLKDTIDLOZ-MRACZJACSA-N
XLogP3.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
(5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126388007
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126016700
5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4551316
[(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
2-[[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178965
methyl 2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1317998
methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2929180
2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246581
2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246582
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126136070
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126244106

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC.
What is the InChIKey of 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YVGDXLKDTIDLOZ-MRACZJACSA-N. The full InChI is InChI=1S/C17H18BrNO6S/c1-4-9(2)25-15-11(18)5-10(6-12(15)24-3)7-13-16(22)19(8-14(20)21)17(23)26-13/h5-7,9H,4,8H2,1-3H3,(H,20,21)/b13-7+/t9-/m1/s1.
What are the key properties of 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 444.30 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126139272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).