2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid

C14H16FNO2S — CID 79148014

IUPAC2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc2ccc(F)cc2s1)C(=O)O
InChIInChI=1S/C14H16FNO2S/c1-8(2)14(3,13(17)18)7-12-16-10-5-4-9(15)6-11(10)19-12/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyLRBRPMRFFQPNGI-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.72
Rot. Bonds4

About 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid

2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 79148014) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID79148014
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc2ccc(F)cc2s1)C(=O)O
InChIInChI=1S/C14H16FNO2S/c1-8(2)14(3,13(17)18)7-12-16-10-5-4-9(15)6-11(10)19-12/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyLRBRPMRFFQPNGI-UHFFFAOYSA-N
XLogP3.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570551
tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 73098567
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone
CID 58183929
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]oxy]butanoic acid
CID 82189978
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 91198392

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid (CID 79148014) is 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1nc2ccc(F)cc2s1)C(=O)O.
What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is LRBRPMRFFQPNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-8(2)14(3,13(17)18)7-12-16-10-5-4-9(15)6-11(10)19-12/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 79148014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).