N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C21H14N4O4S3 — CID 3437220

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 3437220) has the molecular formula C21H14N4O4S3 and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 3437220
• Molecular Formula: C21H14N4O4S3
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.02
• IUPAC Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)c3cnc4scc(-c5ccccc5)n4c3=O)sc2c1
• InChI: InChI=1S/C21H14N4O4S3/c1-32(28,29)13-7-8-15-17(9-13)31-20(23-15)24-18(26)14-10-22-21-25(19(14)27)16(11-30-21)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24,26)
• InChIKey: AWOZLAHRCJEODL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 110.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 3437220) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3cnc4scc(-c5ccccc5)n4c3=O)sc2c1.

What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is AWOZLAHRCJEODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S3/c1-32(28,29)13-7-8-15-17(9-13)31-20(23-15)24-18(26)14-10-22-21-25(19(14)27)16(11-30-21)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24,26).

What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3437220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).