(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate

C14H7BrClNO2S — CID 16551335

IUPAC(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Br)c1ccc2ncsc2c1
InChIInChI=1S/C14H7BrClNO2S/c15-10-6-9(16)2-4-12(10)19-14(18)8-1-3-11-13(5-8)20-7-17-11/h1-7H
InChIKeyMPHYWLZLIIHAFJ-UHFFFAOYSA-N
MW368.64 g/mol
LogP4.93
Rot. Bonds2

About (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate

(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 16551335) has the molecular formula C14H7BrClNO2S and a molecular weight of 368.64 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate
PubChem CID16551335
Molecular FormulaC14H7BrClNO2S
Molecular Weight368.64 g/mol
Exact Mass366.91
IUPAC Name(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Br)c1ccc2ncsc2c1
InChIInChI=1S/C14H7BrClNO2S/c15-10-6-9(16)2-4-12(10)19-14(18)8-1-3-11-13(5-8)20-7-17-11/h1-7H
InChIKeyMPHYWLZLIIHAFJ-UHFFFAOYSA-N
XLogP4.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl) 1,3-benzothiazole-6-carboxylate
CID 18083330
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
(4-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276691
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615
(2-bromo-4-formylphenyl) 4-chlorobenzoate
CID 4766641
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 16547024
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
N-(1,3-benzothiazol-6-yl)-3-bromo-4-fluorobenzamide
CID 103706835

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate (CID 16551335) is (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate is O=C(Oc1ccc(Cl)cc1Br)c1ccc2ncsc2c1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is MPHYWLZLIIHAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO2S/c15-10-6-9(16)2-4-12(10)19-14(18)8-1-3-11-13(5-8)20-7-17-11/h1-7H.
What are the key properties of (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate?
(2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 368.64 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16551335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).