2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C15H13BrClNO5S — CID 126244179

IUPAC2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILESCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C15H13BrClNO5S/c1-2-3-18-14(21)11(24-15(18)22)6-8-4-9(16)13(10(17)5-8)23-7-12(19)20/h4-6H,2-3,7H2,1H3,(H,19,20)/b11-6+
InChIKeyJUGKABQCKMKOAR-IZZDOVSWSA-N
MW434.70 g/mol
LogP4.01
Rot. Bonds6

About 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126244179) has the molecular formula C15H13BrClNO5S and a molecular weight of 434.70 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID126244179
Molecular FormulaC15H13BrClNO5S
Molecular Weight434.70 g/mol
Exact Mass432.94
IUPAC Name2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILESCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C15H13BrClNO5S/c1-2-3-18-14(21)11(24-15(18)22)6-8-4-9(16)13(10(17)5-8)23-7-12(19)20/h4-6H,2-3,7H2,1H3,(H,19,20)/b11-6+
InChIKeyJUGKABQCKMKOAR-IZZDOVSWSA-N
XLogP4.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126251329
2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126381603
2-[2,6-dichloro-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126150499
methyl 2-[2-bromo-6-chloro-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126143857
2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid
CID 126109572
2-[2-bromo-6-iodo-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126252969
2-[2-bromo-6-chloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2276947
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
2-[2,6-dichloro-4-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5210527
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
CID 5217215
2-[2-bromo-6-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126241755
4-[[2,6-dichloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126249178

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 126244179) is 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is JUGKABQCKMKOAR-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H13BrClNO5S/c1-2-3-18-14(21)11(24-15(18)22)6-8-4-9(16)13(10(17)5-8)23-7-12(19)20/h4-6H,2-3,7H2,1H3,(H,19,20)/b11-6+.
What are the key properties of 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 434.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126244179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).