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

C16H16BrNO7S — CID 126138110

IUPAC2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O
InChIInChI=1S/C16H16BrNO7S/c1-23-4-3-18-15(21)13(26-16(18)22)6-9-5-11(24-2)12(7-10(9)17)25-8-14(19)20/h5-7H,3-4,8H2,1-2H3,(H,19,20)/b13-6+
InChIKeyYBHYYSQQAJTQCD-AWNIVKPZSA-N
MW446.28 g/mol
LogP2.60
Rot. Bonds8

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

2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126138110) has the molecular formula C16H16BrNO7S and a molecular weight of 446.28 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126138110
Molecular FormulaC16H16BrNO7S
Molecular Weight446.28 g/mol
Exact Mass444.98
IUPAC Name2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O
InChIInChI=1S/C16H16BrNO7S/c1-23-4-3-18-15(21)13(26-16(18)22)6-9-5-11(24-2)12(7-10(9)17)25-8-14(19)20/h5-7H,3-4,8H2,1-2H3,(H,19,20)/b13-6+
InChIKeyYBHYYSQQAJTQCD-AWNIVKPZSA-N
XLogP2.60
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 52.60
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-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126252837
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 126389115
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257
methyl 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126102965
methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6531113
2-[5-bromo-4-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2902248
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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126247895
2-[5-bromo-4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231686

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-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-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126138110) is 2-[5-bromo-2-methoxy-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-methoxy-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-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is YBHYYSQQAJTQCD-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H16BrNO7S/c1-23-4-3-18-15(21)13(26-16(18)22)6-9-5-11(24-2)12(7-10(9)17)25-8-14(19)20/h5-7H,3-4,8H2,1-2H3,(H,19,20)/b13-6+.
What are the key properties of 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 446.28 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126138110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).