3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid

C10H9ClN2O2S — CID 18427339

IUPAC3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
SMILESNC(CC(=O)O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H9ClN2O2S/c11-5-1-2-8-7(3-5)13-10(16-8)6(12)4-9(14)15/h1-3,6H,4,12H2,(H,14,15)
InChIKeyXFFFRNBHYNNGNK-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.42
Rot. Bonds3

About 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid

3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 18427339) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
PubChem CID18427339
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
SMILESNC(CC(=O)O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H9ClN2O2S/c11-5-1-2-8-7(3-5)13-10(16-8)6(12)4-9(14)15/h1-3,6H,4,12H2,(H,14,15)
InChIKeyXFFFRNBHYNNGNK-UHFFFAOYSA-N
XLogP2.42
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 43185909
2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570542
2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
CID 82389190
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
4-(5-chloro-1,3-benzothiazol-2-yl)pentan-1-amine
CID 104685724
2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid
CID 142667521
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
2-(5-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 43185912
(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
CID 99578086
(3R)-3-amino-3-(5-chloro-1,3-thiazol-2-yl)propanoic acid
CID 107124440

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid (CID 18427339) is 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid is NC(CC(=O)O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is XFFFRNBHYNNGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c11-5-1-2-8-7(3-5)13-10(16-8)6(12)4-9(14)15/h1-3,6H,4,12H2,(H,14,15).
What are the key properties of 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 256.71 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 18427339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).