[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate

C15H10BrNO2S — CID 10497893

IUPAC[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate
SMILESCC(=O)Oc1cccc2sc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C15H10BrNO2S/c1-9(18)19-12-3-2-4-13-14(12)17-15(20-13)10-5-7-11(16)8-6-10/h2-8H,1H3
InChIKeyVWNJSGSUDJVJKF-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.65
Rot. Bonds2

About [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate

[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate (PubChem CID 10497893) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate
PubChem CID10497893
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate
SMILESCC(=O)Oc1cccc2sc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C15H10BrNO2S/c1-9(18)19-12-3-2-4-13-14(12)17-15(20-13)10-5-7-11(16)8-6-10/h2-8H,1H3
InChIKeyVWNJSGSUDJVJKF-UHFFFAOYSA-N
XLogP4.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate
CID 10688514
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509683
(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
CID 15676484
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]ethanol
CID 82190371
1-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]propan-2-ol
CID 82190372
(9-acetyloxyphenazin-1-yl) acetate
CID 611384
1-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]propan-2-ol
CID 82190338
1-[2-(4-bromophenyl)-6-methoxyphenyl]ethanone
CID 132510284
phenyl-(2-phenyl-1,3-benzothiazol-4-yl)methanone
CID 135027581
(4-methyl-1,3-benzothiazol-2-yl) acetate
CID 21327492
methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
2-(4-aminophenyl)-1,3-benzothiazol-4-ol
CID 10752678

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate?
The IUPAC name of [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate (CID 10497893) is [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate.
What is the SMILES notation for [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate?
The canonical SMILES for [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate is CC(=O)Oc1cccc2sc(-c3ccc(Br)cc3)nc12.
What is the InChIKey of [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate?
The InChIKey is VWNJSGSUDJVJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c1-9(18)19-12-3-2-4-13-14(12)17-15(20-13)10-5-7-11(16)8-6-10/h2-8H,1H3.
What are the key properties of [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate?
[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate has a molecular weight of 348.22 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate is sourced from PubChem (CID 10497893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).