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

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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).