3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol

C12H14BrNOS — CID 166067065

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H14BrNOS/c1-7(15)12(2,3)11-14-9-6-8(13)4-5-10(9)16-11/h4-7,15H,1-3H3
InChIKeyLMFINZZPNVBZKV-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.72
Rot. Bonds2

About 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol

3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (PubChem CID 166067065) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
PubChem CID166067065
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H14BrNOS/c1-7(15)12(2,3)11-14-9-6-8(13)4-5-10(9)16-11/h4-7,15H,1-3H3
InChIKeyLMFINZZPNVBZKV-UHFFFAOYSA-N
XLogP3.72
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol 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

3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 166067071
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261664
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
5-bromo-2-(butan-2-yldisulfanyl)-1,3-benzothiazole
CID 71562689
5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
5-bromo-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 114169760
2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
CID 60837711
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (CID 166067065) is 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is CC(O)C(C)(C)c1nc2cc(Br)ccc2s1.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The InChIKey is LMFINZZPNVBZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-7(15)12(2,3)11-14-9-6-8(13)4-5-10(9)16-11/h4-7,15H,1-3H3.
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol has a molecular weight of 300.22 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is sourced from PubChem (CID 166067065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).