(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C20H23N3O5S2 — CID 100527717

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100527717) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• PubChem CID: 100527717
• Molecular Formula: C20H23N3O5S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.11
• IUPAC Name: (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• SMILES: CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C20H23N3O5S2/c1-5-28-16-9-7-15(8-10-16)23(30(4,26)27)13(2)19(24)21-14-6-11-17-18(12-14)29-20(25)22(17)3/h6-13H,5H2,1-4H3,(H,21,24)/t13-/m0/s1
• InChIKey: MWHIYFDFDRCVHQ-ZDUSSCGKSA-N
• XLogP: 2.79
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 100527717) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1.

What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

The InChIKey is MWHIYFDFDRCVHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-5-28-16-9-7-15(8-10-16)23(30(4,26)27)13(2)19(24)21-14-6-11-17-18(12-14)29-20(25)22(17)3/h6-13H,5H2,1-4H3,(H,21,24)/t13-/m0/s1.

What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide?

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 449.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100527717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).