4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C29H26BrNO6S — CID 126138170

IUPAC4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H26BrNO6S/c1-2-36-24-16-21(15-23(30)26(24)37-18-20-10-12-22(13-11-20)28(33)34)17-25-27(32)31(29(35)38-25)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-17H,2,6,9,14,18H2,1H3,(H,33,34)/b25-17+
InChIKeyYRDYHECHELAZSG-KOEQRZSOSA-N
MW596.50 g/mol
LogP6.79
Rot. Bonds11

About 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126138170) has the molecular formula C29H26BrNO6S and a molecular weight of 596.50 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126138170
Molecular FormulaC29H26BrNO6S
Molecular Weight596.50 g/mol
Exact Mass595.07
IUPAC Name4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H26BrNO6S/c1-2-36-24-16-21(15-23(30)26(24)37-18-20-10-12-22(13-11-20)28(33)34)17-25-27(32)31(29(35)38-25)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-17H,2,6,9,14,18H2,1H3,(H,33,34)/b25-17+
InChIKeyYRDYHECHELAZSG-KOEQRZSOSA-N
XLogP6.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 56.79
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

(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126143225
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136155
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135630
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154506
3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126146287
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668220
4-[[(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228208
4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21168520
4-[[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126196138
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012120
4-[[4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126144434
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376544

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126138170) is 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is YRDYHECHELAZSG-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H26BrNO6S/c1-2-36-24-16-21(15-23(30)26(24)37-18-20-10-12-22(13-11-20)28(33)34)17-25-27(32)31(29(35)38-25)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-17H,2,6,9,14,18H2,1H3,(H,33,34)/b25-17+.
What are the key properties of 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 596.50 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).