2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol

C24H29F2NO4S — CID 118223154

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIInChI=1S/C24H29F2NO4S/c1-15-23(32(29,30)24(11-27-15)17-5-3-2-4-6-17)9-18-8-22(26)20(10-21(18)25)19(12-28)7-16-13-31-14-16/h2-6,8,10,15-16,19,23-24,27-28H,7,9,11-14H2,1H3/t15-,19?,23?,24-/m0/s1
InChIKeyOMZRMJJKRFPEGX-GHQAZYATSA-N
MW465.56 g/mol
LogP3.14
Rot. Bonds7

About 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol (PubChem CID 118223154) has the molecular formula C24H29F2NO4S and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
PubChem CID118223154
Molecular FormulaC24H29F2NO4S
Molecular Weight465.56 g/mol
Exact Mass465.18
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIInChI=1S/C24H29F2NO4S/c1-15-23(32(29,30)24(11-27-15)17-5-3-2-4-6-17)9-18-8-22(26)20(10-21(18)25)19(12-28)7-16-13-31-14-16/h2-6,8,10,15-16,19,23-24,27-28H,7,9,11-14H2,1H3/t15-,19?,23?,24-/m0/s1
InChIKeyOMZRMJJKRFPEGX-GHQAZYATSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol (CID 118223154) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC2COC2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
The InChIKey is OMZRMJJKRFPEGX-GHQAZYATSA-N. The full InChI is InChI=1S/C24H29F2NO4S/c1-15-23(32(29,30)24(11-27-15)17-5-3-2-4-6-17)9-18-8-22(26)20(10-21(18)25)19(12-28)7-16-13-31-14-16/h2-6,8,10,15-16,19,23-24,27-28H,7,9,11-14H2,1H3/t15-,19?,23?,24-/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol has a molecular weight of 465.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol is sourced from PubChem (CID 118223154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).