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

C24H31F2NO5S — CID 118222918

IUPAC(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(C)(C)OC[C@@H](O)CO)cc1F
InChIInChI=1S/C24H31F2NO5S/c1-15-22(33(30,31)23(12-27-15)16-7-5-4-6-8-16)10-17-9-21(26)19(11-20(17)25)24(2,3)32-14-18(29)13-28/h4-9,11,15,18,22-23,27-29H,10,12-14H2,1-3H3/t15-,18-,22?,23-/m0/s1
InChIKeyPGFGKOQMWSJWSB-CBUNUFGBSA-N
MW483.58 g/mol
LogP2.63
Rot. Bonds8

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

(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol (PubChem CID 118222918) has the molecular formula C24H31F2NO5S and a molecular weight of 483.58 g/mol. Its IUPAC name is (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
PubChem CID118222918
Molecular FormulaC24H31F2NO5S
Molecular Weight483.58 g/mol
Exact Mass483.19
IUPAC Name(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(C)(C)OC[C@@H](O)CO)cc1F
InChIInChI=1S/C24H31F2NO5S/c1-15-22(33(30,31)23(12-27-15)16-7-5-4-6-8-16)10-17-9-21(26)19(11-20(17)25)24(2,3)32-14-18(29)13-28/h4-9,11,15,18,22-23,27-29H,10,12-14H2,1-3H3/t15-,18-,22?,23-/m0/s1
InChIKeyPGFGKOQMWSJWSB-CBUNUFGBSA-N
XLogP2.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol (CID 118222918) is (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(C)(C)OC[C@@H](O)CO)cc1F.
What is the InChIKey of (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The InChIKey is PGFGKOQMWSJWSB-CBUNUFGBSA-N. The full InChI is InChI=1S/C24H31F2NO5S/c1-15-22(33(30,31)23(12-27-15)16-7-5-4-6-8-16)10-17-9-21(26)19(11-20(17)25)24(2,3)32-14-18(29)13-28/h4-9,11,15,18,22-23,27-29H,10,12-14H2,1-3H3/t15-,18-,22?,23-/m0/s1.
What are the key properties of (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol has a molecular weight of 483.58 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol is sourced from PubChem (CID 118222918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).