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

C21H20N4O3S3 — CID 16827360

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

1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16827360) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 16827360
• Molecular Formula: C21H20N4O3S3
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.07
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1
• InChI: InChI=1S/C21H20N4O3S3/c1-12-5-7-14(8-6-12)31(27,28)25-11-3-4-16(25)20(26)24-21-23-15-9-10-17-18(19(15)30-21)22-13(2)29-17/h5-10,16H,3-4,11H2,1-2H3,(H,23,24,26)
• InChIKey: NSMYQBFKLIEGLJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16827360) is 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1.

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

The InChIKey is NSMYQBFKLIEGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-12-5-7-14(8-6-12)31(27,28)25-11-3-4-16(25)20(26)24-21-23-15-9-10-17-18(19(15)30-21)22-13(2)29-17/h5-10,16H,3-4,11H2,1-2H3,(H,23,24,26).

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

1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).