[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate

C15H13BrN2O5S — CID 1217417

IUPAC[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C2SC(NC(C)=O)=NC2=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C15H13BrN2O5S/c1-7(19)17-15-18-14(21)13(24-15)5-9-4-11(22-3)12(6-10(9)16)23-8(2)20/h4-6H,1-3H3,(H,17,18,19,21)
InChIKeyWLKKGERSLCHIJC-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.49
Rot. Bonds3

About [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate

[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate (PubChem CID 1217417) has the molecular formula C15H13BrN2O5S and a molecular weight of 413.25 g/mol. Its IUPAC name is [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
PubChem CID1217417
Molecular FormulaC15H13BrN2O5S
Molecular Weight413.25 g/mol
Exact Mass411.97
IUPAC Name[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C2SC(NC(C)=O)=NC2=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C15H13BrN2O5S/c1-7(19)17-15-18-14(21)13(24-15)5-9-4-11(22-3)12(6-10(9)16)23-8(2)20/h4-6H,1-3H3,(H,17,18,19,21)
InChIKeyWLKKGERSLCHIJC-UHFFFAOYSA-N
XLogP2.49
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.49
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

[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
CID 1208967
[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
CID 5453103
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2879089
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate
CID 4680793
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 19617457
N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6179543
N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6001454
[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
CID 1220912
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882

Frequently Asked Questions

What is the IUPAC name of [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate (CID 1217417) is [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate is COc1cc(C=C2SC(NC(C)=O)=NC2=O)c(Br)cc1OC(C)=O.
What is the InChIKey of [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate?
The InChIKey is WLKKGERSLCHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5S/c1-7(19)17-15-18-14(21)13(24-15)5-9-4-11(22-3)12(6-10(9)16)23-8(2)20/h4-6H,1-3H3,(H,17,18,19,21).
What are the key properties of [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate?
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate has a molecular weight of 413.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate is sourced from PubChem (CID 1217417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).