2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid

C11H12N2O2S — CID 83897148

IUPAC2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
SMILESCN(C)c1nc2cc(CC(=O)O)ccc2s1
InChIInChI=1S/C11H12N2O2S/c1-13(2)11-12-8-5-7(6-10(14)15)3-4-9(8)16-11/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyIPCASOHYCFTFAS-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.99
Rot. Bonds3

About 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid

2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid (PubChem CID 83897148) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
PubChem CID83897148
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
SMILESCN(C)c1nc2cc(CC(=O)O)ccc2s1
InChIInChI=1S/C11H12N2O2S/c1-13(2)11-12-8-5-7(6-10(14)15)3-4-9(8)16-11/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyIPCASOHYCFTFAS-UHFFFAOYSA-N
XLogP1.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-[3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155911361
2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 95497583
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171618455
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867452
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid (CID 83897148) is 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid is CN(C)c1nc2cc(CC(=O)O)ccc2s1.
What is the InChIKey of 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid?
The InChIKey is IPCASOHYCFTFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-13(2)11-12-8-5-7(6-10(14)15)3-4-9(8)16-11/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid?
2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid has a molecular weight of 236.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid is sourced from PubChem (CID 83897148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).