methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate

C9H5BrClNO2S — CID 53413026

IUPACmethyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2sc(Cl)nc12
InChIInChI=1S/C9H5BrClNO2S/c1-14-8(13)5-2-4(10)3-6-7(5)12-9(11)15-6/h2-3H,1H3
InChIKeyCXOKUPPASJEAQR-UHFFFAOYSA-N
MW306.57 g/mol
LogP3.50
Rot. Bonds1

About methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate

methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate (PubChem CID 53413026) has the molecular formula C9H5BrClNO2S and a molecular weight of 306.57 g/mol. Its IUPAC name is methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate
PubChem CID53413026
Molecular FormulaC9H5BrClNO2S
Molecular Weight306.57 g/mol
Exact Mass304.89
IUPAC Namemethyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2sc(Cl)nc12
InChIInChI=1S/C9H5BrClNO2S/c1-14-8(13)5-2-4(10)3-6-7(5)12-9(11)15-6/h2-3H,1H3
InChIKeyCXOKUPPASJEAQR-UHFFFAOYSA-N
XLogP3.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-bromo-2-chloro-1,3-benzothiazole-4-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

6-bromo-2-chloro-4-fluoro-1,3-benzothiazole
CID 58470056
methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
CID 84728269
methyl 2-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849981
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-bromo-2-[(4-methoxyphenyl)methyl]indazole-7-carboxylate
CID 59023809
methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate
CID 174707449
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 6,8-dibromo-4-(methylamino)quinoline-3-carboxylate
CID 102614873
methyl 8-bromo-4-chloro-6-fluoroquinoline-3-carboxylate
CID 102614453
methyl 2-amino-5-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849978

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate (CID 53413026) is methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate is COC(=O)c1cc(Br)cc2sc(Cl)nc12.
What is the InChIKey of methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate?
The InChIKey is CXOKUPPASJEAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2S/c1-14-8(13)5-2-4(10)3-6-7(5)12-9(11)15-6/h2-3H,1H3.
What are the key properties of methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate?
methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate has a molecular weight of 306.57 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-chloro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 53413026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).