(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol

C26H34FNO5S — CID 118232597

IUPAC(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2([C@@H](O)CCO)CCOCC2)cc1F
InChIInChI=1S/C26H34FNO5S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)28(19)18-21-8-9-22(17-23(21)27)26(25(30)11-14-29)12-15-33-16-13-26/h2-6,8-9,17,19,24-25,29-30H,7,10-16,18H2,1H3/t19-,24+,25-/m0/s1
InChIKeyXLZUOICXTIIWRX-OWAUWMPXSA-N
MW491.63 g/mol
LogP3.67
Rot. Bonds7

About (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol

(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol (PubChem CID 118232597) has the molecular formula C26H34FNO5S and a molecular weight of 491.63 g/mol. Its IUPAC name is (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol
PubChem CID118232597
Molecular FormulaC26H34FNO5S
Molecular Weight491.63 g/mol
Exact Mass491.21
IUPAC Name(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2([C@@H](O)CCO)CCOCC2)cc1F
InChIInChI=1S/C26H34FNO5S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)28(19)18-21-8-9-22(17-23(21)27)26(25(30)11-14-29)12-15-33-16-13-26/h2-6,8-9,17,19,24-25,29-30H,7,10-16,18H2,1H3/t19-,24+,25-/m0/s1
InChIKeyXLZUOICXTIIWRX-OWAUWMPXSA-N
XLogP3.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol with MolForge

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 138
CID 118222917
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 100
CID 118222980
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 108
CID 118222998
US9751873, Example 134
CID 118223003
US9751873, Example 116
CID 118223056
US9751873, Example 57
CID 118223097
US9751873, Example 135
CID 118223122

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol?
The IUPAC name of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol (CID 118232597) is (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol.
What is the SMILES notation for (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol?
The canonical SMILES for (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2([C@@H](O)CCO)CCOCC2)cc1F.
What is the InChIKey of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol?
The InChIKey is XLZUOICXTIIWRX-OWAUWMPXSA-N. The full InChI is InChI=1S/C26H34FNO5S/c1-19-7-10-24(20-5-3-2-4-6-20)34(31,32)28(19)18-21-8-9-22(17-23(21)27)26(25(30)11-14-29)12-15-33-16-13-26/h2-6,8-9,17,19,24-25,29-30H,7,10-16,18H2,1H3/t19-,24+,25-/m0/s1.
What are the key properties of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol?
(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol has a molecular weight of 491.63 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol is sourced from PubChem (CID 118232597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).