6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

C23H20FN3O5S2 — CID 10185429

About 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10185429) has the molecular formula C23H20FN3O5S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
• PubChem CID: 10185429
• Molecular Formula: C23H20FN3O5S2
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.08
• IUPAC Name: 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
• SMILES: Cc1c(=O)n(CCS(=O)(=O)c2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12
• InChI: InChI=1S/C23H20FN3O5S2/c1-15-21(29)26(11-12-34(31,32)18-5-3-2-4-6-18)23(30)27-14-19(33-22(15)27)20(28)25-13-16-7-9-17(24)10-8-16/h2-10,14H,11-13H2,1H3,(H,25,28)
• InChIKey: MUXPVFRXGOYWHZ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 106.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?

The IUPAC name of 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10185429) is 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

What is the SMILES notation for 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?

The canonical SMILES for 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is Cc1c(=O)n(CCS(=O)(=O)c2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12.

What is the InChIKey of 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?

The InChIKey is MUXPVFRXGOYWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5S2/c1-15-21(29)26(11-12-34(31,32)18-5-3-2-4-6-18)23(30)27-14-19(33-22(15)27)20(28)25-13-16-7-9-17(24)10-8-16/h2-10,14H,11-13H2,1H3,(H,25,28).

What are the key properties of 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?

6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(benzenesulfonyl)ethyl]-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10185429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).