[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate

C19H17N3O3S — CID 40690254

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 40690254) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 40690254
• Molecular Formula: C19H17N3O3S
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.10
• IUPAC Name: [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate
• SMILES: Nc1nc2ccc(C(=O)O[C@@H](C(=O)NC3CC3)c3ccccc3)cc2s1
• InChI: InChI=1S/C19H17N3O3S/c20-19-22-14-9-6-12(10-15(14)26-19)18(24)25-16(11-4-2-1-3-5-11)17(23)21-13-7-8-13/h1-6,9-10,13,16H,7-8H2,(H2,20,22)(H,21,23)/t16-/m1/s1
• InChIKey: YMMLODRJDSGHQY-MRXNPFEDSA-N
• XLogP: 3.06
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate (CID 40690254) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate is Nc1nc2ccc(C(=O)O[C@@H](C(=O)NC3CC3)c3ccccc3)cc2s1.

What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate?

The InChIKey is YMMLODRJDSGHQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-19-22-14-9-6-12(10-15(14)26-19)18(24)25-16(11-4-2-1-3-5-11)17(23)21-13-7-8-13/h1-6,9-10,13,16H,7-8H2,(H2,20,22)(H,21,23)/t16-/m1/s1.

What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate?

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40690254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).