(2-bromophenyl) 1,3-benzothiazole-6-carboxylate

C14H8BrNO2S — CID 18083330

IUPAC(2-bromophenyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(Oc1ccccc1Br)c1ccc2ncsc2c1
InChIInChI=1S/C14H8BrNO2S/c15-10-3-1-2-4-12(10)18-14(17)9-5-6-11-13(7-9)19-8-16-11/h1-8H
InChIKeyJWHXNZAZLLBJAL-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.28
Rot. Bonds2

About (2-bromophenyl) 1,3-benzothiazole-6-carboxylate

(2-bromophenyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 18083330) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is (2-bromophenyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 1,3-benzothiazole-6-carboxylate
PubChem CID18083330
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name(2-bromophenyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(Oc1ccccc1Br)c1ccc2ncsc2c1
InChIInChI=1S/C14H8BrNO2S/c15-10-3-1-2-4-12(10)18-14(17)9-5-6-11-13(7-9)19-8-16-11/h1-8H
InChIKeyJWHXNZAZLLBJAL-UHFFFAOYSA-N
XLogP4.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromophenyl) 1,3-benzothiazole-6-carboxylate 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-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 16551335
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
N-[2-(2-bromoanilino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
CID 26622964
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
N'-[2-(2-fluorophenoxy)acetyl]-1,3-benzothiazole-6-carbohydrazide
CID 7809035
(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 18080757
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7190302

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-bromophenyl) 1,3-benzothiazole-6-carboxylate (CID 18083330) is (2-bromophenyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-bromophenyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-bromophenyl) 1,3-benzothiazole-6-carboxylate is O=C(Oc1ccccc1Br)c1ccc2ncsc2c1.
What is the InChIKey of (2-bromophenyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is JWHXNZAZLLBJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-10-3-1-2-4-12(10)18-14(17)9-5-6-11-13(7-9)19-8-16-11/h1-8H.
What are the key properties of (2-bromophenyl) 1,3-benzothiazole-6-carboxylate?
(2-bromophenyl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 334.19 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18083330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).