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

C18H12BrClN2O4S — CID 1322737

IUPAC[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C18H12BrClN2O4S/c1-25-13-7-9(8-14-16(23)22-18(21)27-14)6-11(19)15(13)26-17(24)10-4-2-3-5-12(10)20/h2-8H,1H3,(H2,21,22,23)/b14-8-
InChIKeyGQTKNLBFQFFSHI-ZSOIEALJSA-N
MW467.73 g/mol
LogP4.26
Rot. Bonds4

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

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate (PubChem CID 1322737) has the molecular formula C18H12BrClN2O4S and a molecular weight of 467.73 g/mol. Its IUPAC name is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
PubChem CID1322737
Molecular FormulaC18H12BrClN2O4S
Molecular Weight467.73 g/mol
Exact Mass465.94
IUPAC Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C18H12BrClN2O4S/c1-25-13-7-9(8-14-16(23)22-18(21)27-14)6-11(19)15(13)26-17(24)10-4-2-3-5-12(10)20/h2-8H,1H3,(H2,21,22,23)/b14-8-
InChIKeyGQTKNLBFQFFSHI-ZSOIEALJSA-N
XLogP4.26
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.73
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
CID 1311319
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
CID 23099181
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895377
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2885560
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895415
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3579632
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19662184
(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 56727021
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate (CID 1322737) is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate is COc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is GQTKNLBFQFFSHI-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H12BrClN2O4S/c1-25-13-7-9(8-14-16(23)22-18(21)27-14)6-11(19)15(13)26-17(24)10-4-2-3-5-12(10)20/h2-8H,1H3,(H2,21,22,23)/b14-8-.
What are the key properties of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate?
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 467.73 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 1322737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).