methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate

C13H16N2O2S — CID 66354680

IUPACmethyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1snc2ccccc12
InChIInChI=1S/C13H16N2O2S/c1-15(9-5-8-12(16)17-2)13-10-6-3-4-7-11(10)14-18-13/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyOMVWJQXWFNIIBO-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate

methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate (PubChem CID 66354680) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate
PubChem CID66354680
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1snc2ccccc12
InChIInChI=1S/C13H16N2O2S/c1-15(9-5-8-12(16)17-2)13-10-6-3-4-7-11(10)14-18-13/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyOMVWJQXWFNIIBO-UHFFFAOYSA-N
XLogP2.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate 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

4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
CID 66353793
methyl 4-[methyl(quinazolin-2-yl)amino]butanoate
CID 114789702
methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126
methyl 3-[(4-cyanoquinolin-2-yl)-methylamino]propanoate
CID 63884090
methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 62004620
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
methyl 4-[methyl-(2-pyridin-4-ylquinoline-4-carbonyl)amino]butanoate
CID 39491212
methyl 4-[methyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoate
CID 65274920
methyl 4-[(5-tert-butyl-2-pyridinyl)-methylamino]butanoate
CID 107875425
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate?
The IUPAC name of methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate (CID 66354680) is methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate.
What is the SMILES notation for methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate?
The canonical SMILES for methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate is COC(=O)CCCN(C)c1snc2ccccc12.
What is the InChIKey of methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate?
The InChIKey is OMVWJQXWFNIIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15(9-5-8-12(16)17-2)13-10-6-3-4-7-11(10)14-18-13/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate?
methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate has a molecular weight of 264.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate is sourced from PubChem (CID 66354680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).