4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid

C28H24BrNO7S — CID 126057477

IUPAC4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H24BrNO7S/c1-2-35-23-14-20(22(29)16-24(23)37-17-18-8-10-19(11-9-18)27(32)33)15-25-26(31)30(28(34)38-25)12-13-36-21-6-4-3-5-7-21/h3-11,14-16H,2,12-13,17H2,1H3,(H,32,33)/b25-15-
InChIKeyHWTOKIMKKBCHJC-MYYYXRDXSA-N
MW598.47 g/mol
LogP6.24
Rot. Bonds11

About 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126057477) has the molecular formula C28H24BrNO7S and a molecular weight of 598.47 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126057477
Molecular FormulaC28H24BrNO7S
Molecular Weight598.47 g/mol
Exact Mass597.05
IUPAC Name4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H24BrNO7S/c1-2-35-23-14-20(22(29)16-24(23)37-17-18-8-10-19(11-9-18)27(32)33)15-25-26(31)30(28(34)38-25)12-13-36-21-6-4-3-5-7-21/h3-11,14-16H,2,12-13,17H2,1H3,(H,32,33)/b25-15-
InChIKeyHWTOKIMKKBCHJC-MYYYXRDXSA-N
XLogP6.24
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 56.24
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'}

Analyze 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
4-[[5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772201
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252480
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126241380
2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104
propan-2-yl 2-[(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126095718
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126058005
4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126138170
4-[[5-bromo-2-ethoxy-4-[(Z)-[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6208918

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 126057477) is 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is HWTOKIMKKBCHJC-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H24BrNO7S/c1-2-35-23-14-20(22(29)16-24(23)37-17-18-8-10-19(11-9-18)27(32)33)15-25-26(31)30(28(34)38-25)12-13-36-21-6-4-3-5-7-21/h3-11,14-16H,2,12-13,17H2,1H3,(H,32,33)/b25-15-.
What are the key properties of 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 598.47 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126057477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).