[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate

C18H15BrN2O5S2 — CID 2885560

IUPAC[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H15BrN2O5S2/c1-10-3-5-12(6-4-10)28(23,24)26-16-13(19)7-11(8-14(16)25-2)9-15-17(22)21-18(20)27-15/h3-9H,1-2H3,(H2,20,21,22)
InChIKeyBCMOSZDNPANEDY-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.46
Rot. Bonds5

About [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 2885560) has the molecular formula C18H15BrN2O5S2 and a molecular weight of 483.37 g/mol. Its IUPAC name is [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID2885560
Molecular FormulaC18H15BrN2O5S2
Molecular Weight483.37 g/mol
Exact Mass481.96
IUPAC Name[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H15BrN2O5S2/c1-10-3-5-12(6-4-10)28(23,24)26-16-13(19)7-11(8-14(16)25-2)9-15-17(22)21-18(20)27-15/h3-9H,1-2H3,(H2,20,21,22)
InChIKeyBCMOSZDNPANEDY-UHFFFAOYSA-N
XLogP3.46
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
[2-bromo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137069978
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
CID 1322737
[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 98236197
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 2174580
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895377
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2885442
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
CID 23099181
(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 56727021
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 2885560) is [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is BCMOSZDNPANEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5S2/c1-10-3-5-12(6-4-10)28(23,24)26-16-13(19)7-11(8-14(16)25-2)9-15-17(22)21-18(20)27-15/h3-9H,1-2H3,(H2,20,21,22).
What are the key properties of [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 483.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2885560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).