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

C12H14ClNOS — CID 166067071

IUPAC3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H14ClNOS/c1-7(15)12(2,3)11-14-9-6-8(13)4-5-10(9)16-11/h4-7,15H,1-3H3
InChIKeyLDJCJIWQRXGGBJ-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.61
Rot. Bonds2

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

3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (PubChem CID 166067071) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
PubChem CID166067071
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H14ClNOS/c1-7(15)12(2,3)11-14-9-6-8(13)4-5-10(9)16-11/h4-7,15H,1-3H3
InChIKeyLDJCJIWQRXGGBJ-UHFFFAOYSA-N
XLogP3.61
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 166067065
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 70828604
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine
CID 119082887
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (CID 166067071) is 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is CC(O)C(C)(C)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The InChIKey is LDJCJIWQRXGGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/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-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol has a molecular weight of 255.77 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is sourced from PubChem (CID 166067071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).