2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid

C12H11N3O3S — CID 146315144

IUPAC2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid
SMILESCOc1cc2sc(C#N)nc2cc1CC(N)C(=O)O
InChIInChI=1S/C12H11N3O3S/c1-18-9-4-10-8(15-11(5-13)19-10)3-6(9)2-7(14)12(16)17/h3-4,7H,2,14H2,1H3,(H,16,17)
InChIKeyUAOZWMKSRAWJSH-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.13
Rot. Bonds4

About 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid

2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid (PubChem CID 146315144) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid
PubChem CID146315144
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid
SMILESCOc1cc2sc(C#N)nc2cc1CC(N)C(=O)O
InChIInChI=1S/C12H11N3O3S/c1-18-9-4-10-8(15-11(5-13)19-10)3-6(9)2-7(14)12(16)17/h3-4,7H,2,14H2,1H3,(H,16,17)
InChIKeyUAOZWMKSRAWJSH-UHFFFAOYSA-N
XLogP1.13
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid (CID 146315144) is 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid is COc1cc2sc(C#N)nc2cc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid?
The InChIKey is UAOZWMKSRAWJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-18-9-4-10-8(15-11(5-13)19-10)3-6(9)2-7(14)12(16)17/h3-4,7H,2,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid?
2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid has a molecular weight of 277.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)propanoic acid is sourced from PubChem (CID 146315144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).