[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate

C14H10BrClN2O4S — CID 5453103

IUPAC[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
SMILESCC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)cc(Br)c2OC(C)=O)S1
InChIInChI=1S/C14H10BrClN2O4S/c1-6(19)17-14-18-13(21)11(23-14)4-8-3-9(16)5-10(15)12(8)22-7(2)20/h3-5H,1-2H3,(H,17,18,19,21)/b11-4+
InChIKeyYRPHLQBMQSLKMG-NYYWCZLTSA-N
MW417.67 g/mol
LogP3.13
Rot. Bonds2

About [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate

[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate (PubChem CID 5453103) has the molecular formula C14H10BrClN2O4S and a molecular weight of 417.67 g/mol. Its IUPAC name is [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
PubChem CID5453103
Molecular FormulaC14H10BrClN2O4S
Molecular Weight417.67 g/mol
Exact Mass415.92
IUPAC Name[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
SMILESCC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)cc(Br)c2OC(C)=O)S1
InChIInChI=1S/C14H10BrClN2O4S/c1-6(19)17-14-18-13(21)11(23-14)4-8-3-9(16)5-10(15)12(8)22-7(2)20/h3-5H,1-2H3,(H,17,18,19,21)/b11-4+
InChIKeyYRPHLQBMQSLKMG-NYYWCZLTSA-N
XLogP3.13
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-6-bromo-4-nitrophenyl] acetate
CID 4680793
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
CID 1208967
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
CID 1217417
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
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
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2248497
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126091632
N-[(5E)-5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6281946
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594
N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126097983
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 [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate?
The IUPAC name of [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate (CID 5453103) is [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate?
The canonical SMILES for [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate is CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)cc(Br)c2OC(C)=O)S1.
What is the InChIKey of [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate?
The InChIKey is YRPHLQBMQSLKMG-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H10BrClN2O4S/c1-6(19)17-14-18-13(21)11(23-14)4-8-3-9(16)5-10(15)12(8)22-7(2)20/h3-5H,1-2H3,(H,17,18,19,21)/b11-4+.
What are the key properties of [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate?
[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate has a molecular weight of 417.67 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate is sourced from PubChem (CID 5453103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).