(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid

C15H20N2O3S — CID 120511784

IUPAC(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1nc2ccc(OC)cc2s1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-3-4-5-12(15(18)19)16-9-14-17-11-7-6-10(20-2)8-13(11)21-14/h6-8,12,16H,3-5,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyJQLUJSLZAUWIJH-LBPRGKRZSA-N
MW308.40 g/mol
LogP3.04
Rot. Bonds8

About (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid

(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid (PubChem CID 120511784) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
PubChem CID120511784
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1nc2ccc(OC)cc2s1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-3-4-5-12(15(18)19)16-9-14-17-11-7-6-10(20-2)8-13(11)21-14/h6-8,12,16H,3-5,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyJQLUJSLZAUWIJH-LBPRGKRZSA-N
XLogP3.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid 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

(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 108773507
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 4036340
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
2-[2-(4-methoxyphenyl)propylamino]hexanoic acid
CID 122039668
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
CID 123202651
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]-2-methylpropanoic acid
CID 82189961
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid (CID 120511784) is (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid is CCCC[C@H](NCc1nc2ccc(OC)cc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid?
The InChIKey is JQLUJSLZAUWIJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-4-5-12(15(18)19)16-9-14-17-11-7-6-10(20-2)8-13(11)21-14/h6-8,12,16H,3-5,9H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid?
(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid is sourced from PubChem (CID 120511784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).