(3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione

C25H26F2N2O4S — CID 118227338

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F
InChIInChI=1S/C25H26F2N2O4S/c1-14-22(31)23(32)24(15-6-4-3-5-7-15)34-29(14)12-16-10-21(27)18(11-20(16)26)19(13-30)17-8-9-28(2)25(17)33/h3-7,10-11,14,17,19,24,30H,8-9,12-13H2,1-2H3/t14-,17?,19?,24+/m0/s1
InChIKeyKRDRMGXNMLXQLI-GKIWGECQSA-N
MW488.56 g/mol
LogP3.25
Rot. Bonds6

About (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione

(3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 118227338) has the molecular formula C25H26F2N2O4S and a molecular weight of 488.56 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID118227338
Molecular FormulaC25H26F2N2O4S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F
InChIInChI=1S/C25H26F2N2O4S/c1-14-22(31)23(32)24(15-6-4-3-5-7-15)34-29(14)12-16-10-21(27)18(11-20(16)26)19(13-30)17-8-9-28(2)25(17)33/h3-7,10-11,14,17,19,24,30H,8-9,12-13H2,1-2H3/t14-,17?,19?,24+/m0/s1
InChIKeyKRDRMGXNMLXQLI-GKIWGECQSA-N
XLogP3.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 118227338) is (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)C2CCN(C)C2=O)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is KRDRMGXNMLXQLI-GKIWGECQSA-N. The full InChI is InChI=1S/C25H26F2N2O4S/c1-14-22(31)23(32)24(15-6-4-3-5-7-15)34-29(14)12-16-10-21(27)18(11-20(16)26)19(13-30)17-8-9-28(2)25(17)33/h3-7,10-11,14,17,19,24,30H,8-9,12-13H2,1-2H3/t14-,17?,19?,24+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 488.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[2-hydroxy-1-(1-methyl-2-oxopyrrolidin-3-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 118227338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).