2-aminopropanoic acid;1,3-benzothiazole

C10H12N2O2S — CID 19602275

IUPAC2-aminopropanoic acid;1,3-benzothiazole
SMILESCC(N)C(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H7NO2/c1-2-4-7-6(3-1)8-5-9-7;1-2(4)3(5)6/h1-5H;2H,4H2,1H3,(H,5,6)
InChIKeyHKZZNYABCCTSQP-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.71
Rot. Bonds1

About 2-aminopropanoic acid;1,3-benzothiazole

2-aminopropanoic acid;1,3-benzothiazole (PubChem CID 19602275) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-aminopropanoic acid;1,3-benzothiazole.

Molecular Properties

Compound Name2-aminopropanoic acid;1,3-benzothiazole
PubChem CID19602275
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name2-aminopropanoic acid;1,3-benzothiazole
SMILESCC(N)C(=O)O.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H7NO2/c1-2-4-7-6(3-1)8-5-9-7;1-2(4)3(5)6/h1-5H;2H,4H2,1H3,(H,5,6)
InChIKeyHKZZNYABCCTSQP-UHFFFAOYSA-N
XLogP1.71
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Benzothiazolylthio)acetic acid
CID 80525
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
(1,3-Benzothiazol-2-yl)acetic acid
CID 4961664
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
CID 76567
S-(2-Benzothiazolyl)cysteine
CID 119392
3-(Carboxymethyl)benzothiazolium bromide
CID 13107838
[(1,3-Benzothiazol-2-ylmethyl)thio]acetic acid
CID 658529
3-(Benzothiazol-2-ylamino)-propionic acid
CID 842060
4-(1,3-Benzothiazol-2-ylsulfanyl)butanoic acid
CID 294538
Propanoic acid, 2-(2-benzothiazolylthio)-2-methyl-
CID 11630232
3-(2-Carboxyethyl)-2-methyl-1,3-benzothiazol-3-ium
CID 108767

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;1,3-benzothiazole?
The IUPAC name of 2-aminopropanoic acid;1,3-benzothiazole (CID 19602275) is 2-aminopropanoic acid;1,3-benzothiazole.
What is the SMILES notation for 2-aminopropanoic acid;1,3-benzothiazole?
The canonical SMILES for 2-aminopropanoic acid;1,3-benzothiazole is CC(N)C(=O)O.c1ccc2scnc2c1.
What is the InChIKey of 2-aminopropanoic acid;1,3-benzothiazole?
The InChIKey is HKZZNYABCCTSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C3H7NO2/c1-2-4-7-6(3-1)8-5-9-7;1-2(4)3(5)6/h1-5H;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;1,3-benzothiazole?
2-aminopropanoic acid;1,3-benzothiazole has a molecular weight of 224.29 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;1,3-benzothiazole is sourced from PubChem (CID 19602275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).