(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide

C21H24N2O2S2 — CID 1293447

About (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 1293447) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
• PubChem CID: 1293447
• Molecular Formula: C21H24N2O2S2
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.13
• IUPAC Name: (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
• SMILES: CCOc1ccc2nc(S[C@@H](CC)C(=O)N[C@H](C)c3ccccc3)sc2c1
• InChI: InChI=1S/C21H24N2O2S2/c1-4-18(20(24)22-14(3)15-9-7-6-8-10-15)26-21-23-17-12-11-16(25-5-2)13-19(17)27-21/h6-14,18H,4-5H2,1-3H3,(H,22,24)/t14-,18+/m1/s1
• InChIKey: QHVOYGFZBILMTF-KDOFPFPSSA-N
• XLogP: 5.44
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide?

The IUPAC name of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide (CID 1293447) is (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide.

What is the SMILES notation for (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide?

The canonical SMILES for (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide is CCOc1ccc2nc(S[C@@H](CC)C(=O)N[C@H](C)c3ccccc3)sc2c1.

What is the InChIKey of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide?

The InChIKey is QHVOYGFZBILMTF-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-4-18(20(24)22-14(3)15-9-7-6-8-10-15)26-21-23-17-12-11-16(25-5-2)13-19(17)27-21/h6-14,18H,4-5H2,1-3H3,(H,22,24)/t14-,18+/m1/s1.

What are the key properties of (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide?

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 400.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 1293447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).