2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C17H18BrNO7S — CID 126137104

IUPAC2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C17H18BrNO7S/c1-3-25-12-6-10(11(18)8-13(12)26-9-15(20)21)7-14-16(22)19(4-5-24-2)17(23)27-14/h6-8H,3-5,9H2,1-2H3,(H,20,21)/b14-7+
InChIKeyUXKKRYGMQPSJCH-VGOFMYFVSA-N
MW460.30 g/mol
LogP2.99
Rot. Bonds9

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

2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126137104) has the molecular formula C17H18BrNO7S and a molecular weight of 460.30 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126137104
Molecular FormulaC17H18BrNO7S
Molecular Weight460.30 g/mol
Exact Mass459.00
IUPAC Name2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C17H18BrNO7S/c1-3-25-12-6-10(11(18)8-13(12)26-9-15(20)21)7-14-16(22)19(4-5-24-2)17(23)27-14/h6-8H,3-5,9H2,1-2H3,(H,20,21)/b14-7+
InChIKeyUXKKRYGMQPSJCH-VGOFMYFVSA-N
XLogP2.99
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 52.99
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

2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
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-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126252837
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
(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-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3980670
4-[[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126057477
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126245166

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126137104) is 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UXKKRYGMQPSJCH-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H18BrNO7S/c1-3-25-12-6-10(11(18)8-13(12)26-9-15(20)21)7-14-16(22)19(4-5-24-2)17(23)27-14/h6-8H,3-5,9H2,1-2H3,(H,20,21)/b14-7+.
What are the key properties of 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 460.30 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126137104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).