2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

C17H18BrNO6S — CID 126252972

IUPAC2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O
InChIInChI=1S/C17H18BrNO6S/c1-3-5-19-16(22)14(26-17(19)23)7-10-6-12(24-4-2)13(8-11(10)18)25-9-15(20)21/h6-8H,3-5,9H2,1-2H3,(H,20,21)/b14-7+
InChIKeyDNDRBMHFKFBUET-VGOFMYFVSA-N
MW444.30 g/mol
LogP3.76
Rot. Bonds8

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

2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 126252972) has the molecular formula C17H18BrNO6S and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID126252972
Molecular FormulaC17H18BrNO6S
Molecular Weight444.30 g/mol
Exact Mass443.00
IUPAC Name2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O
InChIInChI=1S/C17H18BrNO6S/c1-3-5-19-16(22)14(26-17(19)23)7-10-6-12(24-4-2)13(8-11(10)18)25-9-15(20)21/h6-8H,3-5,9H2,1-2H3,(H,20,21)/b14-7+
InChIKeyDNDRBMHFKFBUET-VGOFMYFVSA-N
XLogP3.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257
2-[2-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126251329
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126241380
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252249
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126224330
2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126132575

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (CID 126252972) is 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O.
What is the InChIKey of 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is DNDRBMHFKFBUET-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H18BrNO6S/c1-3-5-19-16(22)14(26-17(19)23)7-10-6-12(24-4-2)13(8-11(10)18)25-9-15(20)21/h6-8H,3-5,9H2,1-2H3,(H,20,21)/b14-7+.
What are the key properties of 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 444.30 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126252972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).