2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid

C12H12N2O4S — CID 110485627

IUPAC2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2sc(C(=O)NC(C)C(=O)O)nc2c1
InChIInChI=1S/C12H12N2O4S/c1-6(12(16)17)13-10(15)11-14-8-5-7(18-2)3-4-9(8)19-11/h3-6H,1-2H3,(H,13,15)(H,16,17)
InChIKeyFIYJIRMIYADDJR-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.51
Rot. Bonds4

About 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid

2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid (PubChem CID 110485627) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid
PubChem CID110485627
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2sc(C(=O)NC(C)C(=O)O)nc2c1
InChIInChI=1S/C12H12N2O4S/c1-6(12(16)17)13-10(15)11-14-8-5-7(18-2)3-4-9(8)19-11/h3-6H,1-2H3,(H,13,15)(H,16,17)
InChIKeyFIYJIRMIYADDJR-UHFFFAOYSA-N
XLogP1.51
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid (CID 110485627) is 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid is COc1ccc2sc(C(=O)NC(C)C(=O)O)nc2c1.
What is the InChIKey of 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid?
The InChIKey is FIYJIRMIYADDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-6(12(16)17)13-10(15)11-14-8-5-7(18-2)3-4-9(8)19-11/h3-6H,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid?
2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110485627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).