2-butan-2-yl-5-chloro-1,3-benzothiazole

C11H12ClNS — CID 58291254

IUPAC2-butan-2-yl-5-chloro-1,3-benzothiazole
SMILESCCC(C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H12ClNS/c1-3-7(2)11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3
InChIKeyJROXTYAFHGOATC-UHFFFAOYSA-N
MW225.74 g/mol
LogP4.46
Rot. Bonds2

About 2-butan-2-yl-5-chloro-1,3-benzothiazole

2-butan-2-yl-5-chloro-1,3-benzothiazole (PubChem CID 58291254) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-butan-2-yl-5-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-butan-2-yl-5-chloro-1,3-benzothiazole
PubChem CID58291254
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name2-butan-2-yl-5-chloro-1,3-benzothiazole
SMILESCCC(C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H12ClNS/c1-3-7(2)11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3
InChIKeyJROXTYAFHGOATC-UHFFFAOYSA-N
XLogP4.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butan-2-yl-5-chloro-1,3-benzothiazole 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

5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 43185909
4-(5-chloro-1,3-benzothiazol-2-yl)pentan-1-amine
CID 104685724
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine
CID 119082887

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-chloro-1,3-benzothiazole?
The IUPAC name of 2-butan-2-yl-5-chloro-1,3-benzothiazole (CID 58291254) is 2-butan-2-yl-5-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-butan-2-yl-5-chloro-1,3-benzothiazole?
The canonical SMILES for 2-butan-2-yl-5-chloro-1,3-benzothiazole is CCC(C)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-butan-2-yl-5-chloro-1,3-benzothiazole?
The InChIKey is JROXTYAFHGOATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-3-7(2)11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-chloro-1,3-benzothiazole?
2-butan-2-yl-5-chloro-1,3-benzothiazole has a molecular weight of 225.74 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-chloro-1,3-benzothiazole is sourced from PubChem (CID 58291254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).