2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid

C12H14N2O2S2 — CID 651739

IUPAC2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O2S2/c1-17-7-6-9(11(15)16)14-12-13-8-4-2-3-5-10(8)18-12/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWQBVDLYLCFPUNZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.91
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid

2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid (PubChem CID 651739) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
PubChem CID651739
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H14N2O2S2/c1-17-7-6-9(11(15)16)14-12-13-8-4-2-3-5-10(8)18-12/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWQBVDLYLCFPUNZ-UHFFFAOYSA-N
XLogP2.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic 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-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
CID 81078689
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
CID 75047557
methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
CID 75047660
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777972
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8881985
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid (CID 651739) is 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid is CSCCC(Nc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is WQBVDLYLCFPUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-17-7-6-9(11(15)16)14-12-13-8-4-2-3-5-10(8)18-12/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid?
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 282.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 651739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).