6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole

C12H14ClNS — CID 70828604

IUPAC6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
SMILESCCC(C)(C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H14ClNS/c1-4-12(2,3)11-14-9-6-5-8(13)7-10(9)15-11/h5-7H,4H2,1-3H3
InChIKeyUPQGWRYJFPWORB-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.64
Rot. Bonds2

About 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole

6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole (PubChem CID 70828604) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
PubChem CID70828604
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
SMILESCCC(C)(C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H14ClNS/c1-4-12(2,3)11-14-9-6-5-8(13)7-10(9)15-11/h5-7H,4H2,1-3H3
InChIKeyUPQGWRYJFPWORB-UHFFFAOYSA-N
XLogP4.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
4-[2-(6-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 80555793
2-(2-methylbutan-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 142339795
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
2-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 113308023
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole (CID 70828604) is 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole is CCC(C)(C)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole?
The InChIKey is UPQGWRYJFPWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-4-12(2,3)11-14-9-6-5-8(13)7-10(9)15-11/h5-7H,4H2,1-3H3.
What are the key properties of 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole?
6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole has a molecular weight of 239.77 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 70828604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).