2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid

C12H12N2O2S — CID 117373678

IUPAC2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid
SMILESNC(C(=O)O)c1cccc2sc(C3CC3)nc12
InChIInChI=1S/C12H12N2O2S/c13-9(12(15)16)7-2-1-3-8-10(7)14-11(17-8)6-4-5-6/h1-3,6,9H,4-5,13H2,(H,15,16)
InChIKeyAYQSUNIKZHSENV-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.26
Rot. Bonds3

About 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid

2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid (PubChem CID 117373678) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid
PubChem CID117373678
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid
SMILESNC(C(=O)O)c1cccc2sc(C3CC3)nc12
InChIInChI=1S/C12H12N2O2S/c13-9(12(15)16)7-2-1-3-8-10(7)14-11(17-8)6-4-5-6/h1-3,6,9H,4-5,13H2,(H,15,16)
InChIKeyAYQSUNIKZHSENV-UHFFFAOYSA-N
XLogP2.26
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid?
The IUPAC name of 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid (CID 117373678) is 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid?
The canonical SMILES for 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid is NC(C(=O)O)c1cccc2sc(C3CC3)nc12.
What is the InChIKey of 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid?
The InChIKey is AYQSUNIKZHSENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-9(12(15)16)7-2-1-3-8-10(7)14-11(17-8)6-4-5-6/h1-3,6,9H,4-5,13H2,(H,15,16).
What are the key properties of 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid?
2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-cyclopropyl-1,3-benzothiazol-4-yl)acetic acid is sourced from PubChem (CID 117373678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).