[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C25H21BrN2O5S2 — CID 137069978

IUPAC[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21BrN2O5S2/c1-15-4-8-18(9-5-15)27-25-28-24(29)22(34-25)14-17-12-20(26)23(21(13-17)32-3)33-35(30,31)19-10-6-16(2)7-11-19/h4-14H,1-3H3,(H,27,28,29)/b22-14-
InChIKeyUGHRGZVSWBAPJV-HMAPJEAMSA-N
MW573.49 g/mol
LogP5.73
Rot. Bonds6

About [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 137069978) has the molecular formula C25H21BrN2O5S2 and a molecular weight of 573.49 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID137069978
Molecular FormulaC25H21BrN2O5S2
Molecular Weight573.49 g/mol
Exact Mass572.01
IUPAC Name[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21BrN2O5S2/c1-15-4-8-18(9-5-15)27-25-28-24(29)22(34-25)14-17-12-20(26)23(21(13-17)32-3)33-35(30,31)19-10-6-16(2)7-11-19/h4-14H,1-3H3,(H,27,28,29)/b22-14-
InChIKeyUGHRGZVSWBAPJV-HMAPJEAMSA-N
XLogP5.73
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 55.73
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-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
CID 137043979
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 137062773
[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137062835
(5E)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070855
[2-methoxy-6-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069702
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080113
(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050314
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135498780
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074955
[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 135708592

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 137069978) is [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is UGHRGZVSWBAPJV-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H21BrN2O5S2/c1-15-4-8-18(9-5-15)27-25-28-24(29)22(34-25)14-17-12-20(26)23(21(13-17)32-3)33-35(30,31)19-10-6-16(2)7-11-19/h4-14H,1-3H3,(H,27,28,29)/b22-14-.
What are the key properties of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 573.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137069978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).