(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate

C17H12Br2N2O3S2 — CID 157420920

IUPAC(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate
SMILESCOC(=O)c1nsc2ccc(Br)cc12.OCc1nsc2ccc(Br)cc12
InChIInChI=1S/C9H6BrNO2S.C8H6BrNOS/c1-13-9(12)8-6-4-5(10)2-3-7(6)14-11-8;9-5-1-2-8-6(3-5)7(4-11)10-12-8/h2-4H,1H3;1-3,11H,4H2
InChIKeyBPJWUPJKKKTHLE-UHFFFAOYSA-N
MW516.24 g/mol
LogP5.40
Rot. Bonds2

About (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate

(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate (PubChem CID 157420920) has the molecular formula C17H12Br2N2O3S2 and a molecular weight of 516.24 g/mol. Its IUPAC name is (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Name(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate
PubChem CID157420920
Molecular FormulaC17H12Br2N2O3S2
Molecular Weight516.24 g/mol
Exact Mass513.87
IUPAC Name(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate
SMILESCOC(=O)c1nsc2ccc(Br)cc12.OCc1nsc2ccc(Br)cc12
InChIInChI=1S/C9H6BrNO2S.C8H6BrNOS/c1-13-9(12)8-6-4-5(10)2-3-7(6)14-11-8;9-5-1-2-8-6(3-5)7(4-11)10-12-8/h2-4H,1H3;1-3,11H,4H2
InChIKeyBPJWUPJKKKTHLE-UHFFFAOYSA-N
XLogP5.40
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.24
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-N-propan-2-yl-1,2-benzothiazole-3-carboxamide
CID 69184114
dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate
CID 101406188
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
5-bromo-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole;hydrochloride
CID 22165637
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
5-bromo-3-(1,2,4-triazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
CID 22165644
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
CID 170559471
methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate
CID 175498315
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 6-bromo-4-[2-hydroxyethyl(methyl)amino]quinoline-2-carboxylate
CID 133381470
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate?
The IUPAC name of (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate (CID 157420920) is (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate is COC(=O)c1nsc2ccc(Br)cc12.OCc1nsc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate?
The InChIKey is BPJWUPJKKKTHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S.C8H6BrNOS/c1-13-9(12)8-6-4-5(10)2-3-7(6)14-11-8;9-5-1-2-8-6(3-5)7(4-11)10-12-8/h2-4H,1H3;1-3,11H,4H2.
What are the key properties of (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate?
(5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate has a molecular weight of 516.24 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,2-benzothiazol-3-yl)methanol;methyl 5-bromo-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 157420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).