3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid

C16H20N2O3S — CID 119190925

IUPAC3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-2-18(11-10-16(20)21)15(19)9-5-8-14-17-12-6-3-4-7-13(12)22-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21)
InChIKeyUGJGKZKZKWWHME-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.94
Rot. Bonds8

About 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid

3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid (PubChem CID 119190925) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
PubChem CID119190925
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-2-18(11-10-16(20)21)15(19)9-5-8-14-17-12-6-3-4-7-13(12)22-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21)
InChIKeyUGJGKZKZKWWHME-UHFFFAOYSA-N
XLogP2.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic 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

4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 51157146
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56512435
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid (CID 119190925) is 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid?
The InChIKey is UGJGKZKZKWWHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-18(11-10-16(20)21)15(19)9-5-8-14-17-12-6-3-4-7-13(12)22-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21).
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid?
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid is sourced from PubChem (CID 119190925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).