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

C24H25F2NO4S — CID 118227321

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIInChI=1S/C24H25F2NO4S/c1-14-22(29)23(30)24(16-5-3-2-4-6-16)32-27(14)10-17-8-21(26)19(9-20(17)25)18(11-28)7-15-12-31-13-15/h2-6,8-9,14-15,18,24,28H,7,10-13H2,1H3/t14-,18?,24+/m0/s1
InChIKeyAODKOTUFADVMDY-GUARCQJBSA-N
MW461.53 g/mol
LogP3.81
Rot. Bonds7

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

(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 118227321) has the molecular formula C24H25F2NO4S and a molecular weight of 461.53 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID118227321
Molecular FormulaC24H25F2NO4S
Molecular Weight461.53 g/mol
Exact Mass461.15
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIInChI=1S/C24H25F2NO4S/c1-14-22(29)23(30)24(16-5-3-2-4-6-16)32-27(14)10-17-8-21(26)19(9-20(17)25)18(11-28)7-15-12-31-13-15/h2-6,8-9,14-15,18,24,28H,7,10-13H2,1H3/t14-,18?,24+/m0/s1
InChIKeyAODKOTUFADVMDY-GUARCQJBSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.81
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'}

Analyze (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 118227321) is (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]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)CC2COC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is AODKOTUFADVMDY-GUARCQJBSA-N. The full InChI is InChI=1S/C24H25F2NO4S/c1-14-22(29)23(30)24(16-5-3-2-4-6-16)32-27(14)10-17-8-21(26)19(9-20(17)25)18(11-28)7-15-12-31-13-15/h2-6,8-9,14-15,18,24,28H,7,10-13H2,1H3/t14-,18?,24+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 461.53 g/mol, XLogP of 3.81, 7 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-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 118227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).