1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

C26H27FN6O3S — CID 176944959

About 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one

1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (PubChem CID 176944959) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
• PubChem CID: 176944959
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4)NCCS5(=O)=O)c2=O)[C@H](C)NCC3)cc(C)c1F
• InChI: InChI=1S/C26H27FN6O3S/c1-15-12-19(13-16(2)24(15)27)33-25(23-17(3)28-7-6-20(23)30-33)32-10-9-31(26(32)34)18-4-5-22-21(14-18)29-8-11-37(22,35)36/h4-5,9-10,12-14,17,28-29H,6-8,11H2,1-3H3/t17-/m0/s1
• InChIKey: HFQPUIUOBAYTCZ-KRWDZBQOSA-N
• XLogP: 2.98
• TPSA: 102.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one (CID 176944959) is 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one.

What is the SMILES notation for 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The canonical SMILES for 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4)NCCS5(=O)=O)c2=O)[C@H](C)NCC3)cc(C)c1F.

What is the InChIKey of 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

The InChIKey is HFQPUIUOBAYTCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-15-12-19(13-16(2)24(15)27)33-25(23-17(3)28-7-6-20(23)30-33)32-10-9-31(26(32)34)18-4-5-22-21(14-18)29-8-11-37(22,35)36/h4-5,9-10,12-14,17,28-29H,6-8,11H2,1-3H3/t17-/m0/s1.

What are the key properties of 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one?

1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one has a molecular weight of 522.61 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one is sourced from PubChem (CID 176944959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).