3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid

C10H10N2O2S — CID 1160380

IUPAC3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid
SMILESNc1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C10H10N2O2S/c11-10-12-7-3-1-6(2-4-9(13)14)5-8(7)15-10/h1,3,5H,2,4H2,(H2,11,12)(H,13,14)
InChIKeyPMKXQVFLMAHCTC-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.90
Rot. Bonds3

About 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid

3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid (PubChem CID 1160380) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid
PubChem CID1160380
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid
SMILESNc1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C10H10N2O2S/c11-10-12-7-3-1-6(2-4-9(13)14)5-8(7)15-10/h1,3,5H,2,4H2,(H2,11,12)(H,13,14)
InChIKeyPMKXQVFLMAHCTC-UHFFFAOYSA-N
XLogP1.90
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid (CID 1160380) is 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid is Nc1nc2ccc(CCC(=O)O)cc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid?
The InChIKey is PMKXQVFLMAHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c11-10-12-7-3-1-6(2-4-9(13)14)5-8(7)15-10/h1,3,5H,2,4H2,(H2,11,12)(H,13,14).
What are the key properties of 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid?
3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid has a molecular weight of 222.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-6-yl)propanoic acid is sourced from PubChem (CID 1160380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).