3-(1,3-benzothiazol-2-ylamino)propanoic acid

C10H10N2O2S — CID 842060

IUPAC3-(1,3-benzothiazol-2-ylamino)propanoic acid
SMILESO=C(O)CCNc1nc2ccccc2s1
InChIInChI=1S/C10H10N2O2S/c13-9(14)5-6-11-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyXIDIZOFBBGMQTL-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.18
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylamino)propanoic acid

3-(1,3-benzothiazol-2-ylamino)propanoic acid (PubChem CID 842060) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)propanoic acid
PubChem CID842060
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(1,3-benzothiazol-2-ylamino)propanoic acid
SMILESO=C(O)CCNc1nc2ccccc2s1
InChIInChI=1S/C10H10N2O2S/c13-9(14)5-6-11-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyXIDIZOFBBGMQTL-UHFFFAOYSA-N
XLogP2.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)propanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)propanoic acid (CID 842060) is 3-(1,3-benzothiazol-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)propanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)propanoic acid is O=C(O)CCNc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)propanoic acid?
The InChIKey is XIDIZOFBBGMQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-9(14)5-6-11-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)propanoic acid?
3-(1,3-benzothiazol-2-ylamino)propanoic acid has a molecular weight of 222.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)propanoic acid is sourced from PubChem (CID 842060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).