3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid

C12H14N2O2S — CID 13285746

IUPAC3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nc2ccccc2s1
InChIInChI=1S/C12H14N2O2S/c1-14(7-6-12(15)16)8-11-13-9-4-2-3-5-10(9)17-11/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyGVWOBMNUMXIDRD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.20
Rot. Bonds5

About 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid

3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid (PubChem CID 13285746) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
PubChem CID13285746
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nc2ccccc2s1
InChIInChI=1S/C12H14N2O2S/c1-14(7-6-12(15)16)8-11-13-9-4-2-3-5-10(9)17-11/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyGVWOBMNUMXIDRD-UHFFFAOYSA-N
XLogP2.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid (CID 13285746) is 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid is CN(CCC(=O)O)Cc1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid?
The InChIKey is GVWOBMNUMXIDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-14(7-6-12(15)16)8-11-13-9-4-2-3-5-10(9)17-11/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid?
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 13285746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).