3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one

C25H30F2N2O4S — CID 123814103

About 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one

3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one (PubChem CID 123814103) has the molecular formula C25H30F2N2O4S and a molecular weight of 492.59 g/mol. Its IUPAC name is 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
• PubChem CID: 123814103
• Molecular Formula: C25H30F2N2O4S
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
• SMILES: CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F
• InChI: InChI=1S/C25H30F2N2O4S/c1-16-8-9-24(17-6-4-3-5-7-17)34(32,33)29(16)14-18-12-23(27)20(13-22(18)26)21(15-30)19-10-11-28(2)25(19)31/h3-7,12-13,16,19,21,24,30H,8-11,14-15H2,1-2H3
• InChIKey: LPILVXPSGJAWHR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one (CID 123814103) is 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F.

What is the InChIKey of 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?

The InChIKey is LPILVXPSGJAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4S/c1-16-8-9-24(17-6-4-3-5-7-17)34(32,33)29(16)14-18-12-23(27)20(13-22(18)26)21(15-30)19-10-11-28(2)25(19)31/h3-7,12-13,16,19,21,24,30H,8-11,14-15H2,1-2H3.

What are the key properties of 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one?

3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one has a molecular weight of 492.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 123814103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).