2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid

C12H14N2O2S — CID 116999798

IUPAC2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
SMILESCCC(Cc1ccc2nc(N)sc2c1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-2-8(11(15)16)5-7-3-4-9-10(6-7)17-12(13)14-9/h3-4,6,8H,2,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyOQQNBVVQWMWNRR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.53
Rot. Bonds4

About 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid

2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid (PubChem CID 116999798) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
PubChem CID116999798
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
SMILESCCC(Cc1ccc2nc(N)sc2c1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-2-8(11(15)16)5-7-3-4-9-10(6-7)17-12(13)14-9/h3-4,6,8H,2,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyOQQNBVVQWMWNRR-UHFFFAOYSA-N
XLogP2.53
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic 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

2-Amino-6-methylbenzothiazole
CID 17335
6-Ethyl-1,3-benzothiazol-2-amine
CID 773093
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
6-Isopropyl-benzothiazol-2-ylamine
CID 600983
2-Aminobenzothiazole deriv., 2
CID 829035
5-[(6-Methyl-2-benzothiazolyl)amino]-5-oxopentanoic acid
CID 839498
3-(2-Amino-1,3-benzothiazol-6-yl)propanoic acid
CID 1160380
H-Aba-ala-Gly-Phe-leu-OH
CID 44439877
H-Aba-Gly-Gly-Phe-Leu-OH
CID 44439882
2-Amino-1,3-benzothiazole-6-carboxamide
CID 606347
PI4K-IN-1
CID 122184544
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 3491790

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid?
The IUPAC name of 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid (CID 116999798) is 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid is CCC(Cc1ccc2nc(N)sc2c1)C(=O)O.
What is the InChIKey of 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid?
The InChIKey is OQQNBVVQWMWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-8(11(15)16)5-7-3-4-9-10(6-7)17-12(13)14-9/h3-4,6,8H,2,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid?
2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid is sourced from PubChem (CID 116999798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).