2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H14Br2N2O5S — CID 137051049

IUPAC2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)S2)cc1
InChIInChI=1S/C19H14Br2N2O5S/c1-27-12-4-2-11(3-5-12)22-19-23-18(26)15(29-19)8-10-6-13(20)17(14(21)7-10)28-9-16(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)/b15-8+
InChIKeyVWIMXENQWLZVJC-OVCLIPMQSA-N
MW542.21 g/mol
LogP4.58
Rot. Bonds6

About 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137051049) has the molecular formula C19H14Br2N2O5S and a molecular weight of 542.21 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID137051049
Molecular FormulaC19H14Br2N2O5S
Molecular Weight542.21 g/mol
Exact Mass539.90
IUPAC Name2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)S2)cc1
InChIInChI=1S/C19H14Br2N2O5S/c1-27-12-4-2-11(3-5-12)22-19-23-18(26)15(29-19)8-10-6-13(20)17(14(21)7-10)28-9-16(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)/b15-8+
InChIKeyVWIMXENQWLZVJC-OVCLIPMQSA-N
XLogP4.58
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.21
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051198
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080116
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137034650
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069550
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715
ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137139292
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5E)-5-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050821
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137022768
2-[2,6-dibromo-4-[(E)-[2-(2,5-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063223

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137051049) is 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)S2)cc1.
What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is VWIMXENQWLZVJC-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H14Br2N2O5S/c1-27-12-4-2-11(3-5-12)22-19-23-18(26)15(29-19)8-10-6-13(20)17(14(21)7-10)28-9-16(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)/b15-8+.
What are the key properties of 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 542.21 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137051049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).