[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C20H20ClN3O3S — CID 8511706

About [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511706) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
• PubChem CID: 8511706
• Molecular Formula: C20H20ClN3O3S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.09
• IUPAC Name: [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
• SMILES: Cc1cc(C)c(C(=O)OCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c(Cl)n1
• InChI: InChI=1S/C20H20ClN3O3S/c1-11-9-12(2)22-18(21)17(11)20(26)27-10-16(25)24(4)13(3)19-23-14-7-5-6-8-15(14)28-19/h5-9,13H,10H2,1-4H3/t13-/m0/s1
• InChIKey: IRFNTHIYICPHGT-ZDUSSCGKSA-N
• XLogP: 4.34
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?

The IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511706) is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

What is the SMILES notation for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?

The canonical SMILES for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c(Cl)n1.

What is the InChIKey of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?

The InChIKey is IRFNTHIYICPHGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-11-9-12(2)22-18(21)17(11)20(26)27-10-16(25)24(4)13(3)19-23-14-7-5-6-8-15(14)28-19/h5-9,13H,10H2,1-4H3/t13-/m0/s1.

What are the key properties of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).