4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid

C13H14ClNO2S — CID 79527845

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H14ClNO2S/c1-13(2,7-12(16)17)6-11-15-9-4-3-8(14)5-10(9)18-11/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyZCPGIZGXDZVTOI-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.99
Rot. Bonds4

About 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid

4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 79527845) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID79527845
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H14ClNO2S/c1-13(2,7-12(16)17)6-11-15-9-4-3-8(14)5-10(9)18-11/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyZCPGIZGXDZVTOI-UHFFFAOYSA-N
XLogP3.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762
6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 70828604
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
CID 43470941
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
CID 115472319
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid (CID 79527845) is 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is ZCPGIZGXDZVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-13(2,7-12(16)17)6-11-15-9-4-3-8(14)5-10(9)18-11/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid?
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 283.78 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 79527845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).