N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide

C21H19N3O4S3 — CID 100542916

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide (PubChem CID 100542916) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
• PubChem CID: 100542916
• Molecular Formula: C21H19N3O4S3
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.05
• IUPAC Name: N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)ccc21
• InChI: InChI=1S/C21H19N3O4S3/c1-3-24-17-11-8-15(13-18(17)30-21(24)26)22-20(25)14-6-9-16(10-7-14)23(2)31(27,28)19-5-4-12-29-19/h4-13H,3H2,1-2H3,(H,22,25)
• InChIKey: KPXZQGVPXGCTQN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?

The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide (CID 100542916) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide.

What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?

The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)ccc21.

What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?

The InChIKey is KPXZQGVPXGCTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-3-24-17-11-8-15(13-18(17)30-21(24)26)22-20(25)14-6-9-16(10-7-14)23(2)31(27,28)19-5-4-12-29-19/h4-13H,3H2,1-2H3,(H,22,25).

What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide?

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide has a molecular weight of 473.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide is sourced from PubChem (CID 100542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).