2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid

C14H16ClNO2S — CID 43470941

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2cc(Cl)ccc2s1)C(=O)O
InChIInChI=1S/C14H16ClNO2S/c1-3-14(4-2,13(17)18)8-12-16-10-7-9(15)5-6-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyAXTJEAYCITUTKU-UHFFFAOYSA-N
MW297.81 g/mol
LogP4.38
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid

2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid (PubChem CID 43470941) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
PubChem CID43470941
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2cc(Cl)ccc2s1)C(=O)O
InChIInChI=1S/C14H16ClNO2S/c1-3-14(4-2,13(17)18)8-12-16-10-7-9(15)5-6-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyAXTJEAYCITUTKU-UHFFFAOYSA-N
XLogP4.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968
2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570542
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
CID 81434287
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 43470944
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid (CID 43470941) is 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc2cc(Cl)ccc2s1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is AXTJEAYCITUTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-3-14(4-2,13(17)18)8-12-16-10-7-9(15)5-6-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid?
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 297.81 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 43470941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).