[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

C25H20Br2N2O5S2 — CID 137062773

IUPAC[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20Br2N2O5S2/c1-3-33-21-13-16(12-19(27)23(21)34-36(31,32)17-10-8-15(2)9-11-17)14-22-24(30)29-25(35-22)28-20-7-5-4-6-18(20)26/h4-14H,3H2,1-2H3,(H,28,29,30)/b22-14+
InChIKeyAOWMEKHFKURYAL-HYARGMPZSA-N
MW652.39 g/mol
LogP6.58
Rot. Bonds7

About [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 137062773) has the molecular formula C25H20Br2N2O5S2 and a molecular weight of 652.39 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID137062773
Molecular FormulaC25H20Br2N2O5S2
Molecular Weight652.39 g/mol
Exact Mass649.92
IUPAC Name[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20Br2N2O5S2/c1-3-33-21-13-16(12-19(27)23(21)34-36(31,32)17-10-8-15(2)9-11-17)14-22-24(30)29-25(35-22)28-20-7-5-4-6-18(20)26/h4-14H,3H2,1-2H3,(H,28,29,30)/b22-14+
InChIKeyAOWMEKHFKURYAL-HYARGMPZSA-N
XLogP6.58
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.39
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate
CID 137063054
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069978
[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137063253
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135832998
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642564
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137074419
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137081001
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
CID 137043979
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051182
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051030

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (CID 137062773) is [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is AOWMEKHFKURYAL-HYARGMPZSA-N. The full InChI is InChI=1S/C25H20Br2N2O5S2/c1-3-33-21-13-16(12-19(27)23(21)34-36(31,32)17-10-8-15(2)9-11-17)14-22-24(30)29-25(35-22)28-20-7-5-4-6-18(20)26/h4-14H,3H2,1-2H3,(H,28,29,30)/b22-14+.
What are the key properties of [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?
[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 652.39 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137062773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).