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

C24H31F2NO5S — CID 118222917

IUPAC(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OC[C@@H](O)CO)cc1F
InChIInChI=1S/C24H31F2NO5S/c1-16-9-10-23(17-7-5-4-6-8-17)33(30,31)27(16)13-18-11-22(26)20(12-21(18)25)24(2,3)32-15-19(29)14-28/h4-8,11-12,16,19,23,28-29H,9-10,13-15H2,1-3H3/t16-,19-,23+/m0/s1
InChIKeyKDBWVNWSLJMVMH-BTCOZLQPSA-N
MW483.58 g/mol
LogP3.63
Rot. Bonds8

About (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol (PubChem CID 118222917) 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-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
PubChem CID118222917
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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OC[C@@H](O)CO)cc1F
InChIInChI=1S/C24H31F2NO5S/c1-16-9-10-23(17-7-5-4-6-8-17)33(30,31)27(16)13-18-11-22(26)20(12-21(18)25)24(2,3)32-15-19(29)14-28/h4-8,11-12,16,19,23,28-29H,9-10,13-15H2,1-3H3/t16-,19-,23+/m0/s1
InChIKeyKDBWVNWSLJMVMH-BTCOZLQPSA-N
XLogP3.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol (CID 118222917) is (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The InChIKey is KDBWVNWSLJMVMH-BTCOZLQPSA-N. The full InChI is InChI=1S/C24H31F2NO5S/c1-16-9-10-23(17-7-5-4-6-8-17)33(30,31)27(16)13-18-11-22(26)20(12-21(18)25)24(2,3)32-15-19(29)14-28/h4-8,11-12,16,19,23,28-29H,9-10,13-15H2,1-3H3/t16-,19-,23+/m0/s1.
What are the key properties of (2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol has a molecular weight of 483.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol is sourced from PubChem (CID 118222917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).