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

C20H19N3O4S3 — CID 18585877

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

4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide (PubChem CID 18585877) has the molecular formula C20H19N3O4S3 and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
• PubChem CID: 18585877
• Molecular Formula: C20H19N3O4S3
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.05
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1
• InChI: InChI=1S/C20H19N3O4S3/c1-12-21-18-16(28-12)10-9-15-19(18)29-20(22-15)23-17(24)4-3-11-30(25,26)14-7-5-13(27-2)6-8-14/h5-10H,3-4,11H2,1-2H3,(H,22,23,24)
• InChIKey: UJVVWKCEJXRDAD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide (CID 18585877) is 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide.

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

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1.

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

The InChIKey is UJVVWKCEJXRDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S3/c1-12-21-18-16(28-12)10-9-15-19(18)29-20(22-15)23-17(24)4-3-11-30(25,26)14-7-5-13(27-2)6-8-14/h5-10H,3-4,11H2,1-2H3,(H,22,23,24).

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

4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide has a molecular weight of 461.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18585877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).