4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide

C20H19N3O3S3 — CID 16823721

About 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide

4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide (PubChem CID 16823721) has the molecular formula C20H19N3O3S3 and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
• PubChem CID: 16823721
• Molecular Formula: C20H19N3O3S3
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.06
• IUPAC Name: 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1
• InChI: InChI=1S/C20H19N3O3S3/c1-12-5-7-14(8-6-12)29(25,26)11-3-4-17(24)23-20-22-15-9-10-16-18(19(15)28-20)21-13(2)27-16/h5-10H,3-4,11H2,1-2H3,(H,22,23,24)
• InChIKey: ZXHJTKZQLNRZIZ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide?

The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide (CID 16823721) is 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide.

What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide?

The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide is Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1.

What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide?

The InChIKey is ZXHJTKZQLNRZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S3/c1-12-5-7-14(8-6-12)29(25,26)11-3-4-17(24)23-20-22-15-9-10-16-18(19(15)28-20)21-13(2)27-16/h5-10H,3-4,11H2,1-2H3,(H,22,23,24).

What are the key properties of 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide?

4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide has a molecular weight of 445.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide is sourced from PubChem (CID 16823721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).