(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C21H19N3O3S2 — CID 41134136

About (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 41134136) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
• PubChem CID: 41134136
• Molecular Formula: C21H19N3O3S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.09
• IUPAC Name: (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
• SMILES: CCOc1ccc2nc(S[C@H](C(=O)Nc3cc(C)on3)c3ccccc3)sc2c1
• InChI: InChI=1S/C21H19N3O3S2/c1-3-26-15-9-10-16-17(12-15)28-21(22-16)29-19(14-7-5-4-6-8-14)20(25)23-18-11-13(2)27-24-18/h4-12,19H,3H2,1-2H3,(H,23,24,25)/t19-/m0/s1
• InChIKey: UCZVYEQQRIHZAG-IBGZPJMESA-N
• XLogP: 5.46
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?

The IUPAC name of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 41134136) is (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?

The canonical SMILES for (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is CCOc1ccc2nc(S[C@H](C(=O)Nc3cc(C)on3)c3ccccc3)sc2c1.

What is the InChIKey of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?

The InChIKey is UCZVYEQQRIHZAG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-3-26-15-9-10-16-17(12-15)28-21(22-16)29-19(14-7-5-4-6-8-14)20(25)23-18-11-13(2)27-24-18/h4-12,19H,3H2,1-2H3,(H,23,24,25)/t19-/m0/s1.

What are the key properties of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 425.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 41134136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).