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

C21H25F2NO3S — CID 118223056

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol
SMILESCC(CO)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H25F2NO3S/c1-14(13-25)18-11-19(22)17(10-20(18)23)12-24-15(2)8-9-21(28(24,26)27)16-6-4-3-5-7-16/h3-7,10-11,14-15,21,25H,8-9,12-13H2,1-2H3/t14?,15-,21+/m0/s1
InChIKeyYXIBSWSFNXNBES-LDNOTIAOSA-N
MW409.50 g/mol
LogP4.12
Rot. Bonds5

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol (PubChem CID 118223056) has the molecular formula C21H25F2NO3S and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol
PubChem CID118223056
Molecular FormulaC21H25F2NO3S
Molecular Weight409.50 g/mol
Exact Mass409.15
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol
SMILESCC(CO)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H25F2NO3S/c1-14(13-25)18-11-19(22)17(10-20(18)23)12-24-15(2)8-9-21(28(24,26)27)16-6-4-3-5-7-16/h3-7,10-11,14-15,21,25H,8-9,12-13H2,1-2H3/t14?,15-,21+/m0/s1
InChIKeyYXIBSWSFNXNBES-LDNOTIAOSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol (CID 118223056) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol is CC(CO)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol?
The InChIKey is YXIBSWSFNXNBES-LDNOTIAOSA-N. The full InChI is InChI=1S/C21H25F2NO3S/c1-14(13-25)18-11-19(22)17(10-20(18)23)12-24-15(2)8-9-21(28(24,26)27)16-6-4-3-5-7-16/h3-7,10-11,14-15,21,25H,8-9,12-13H2,1-2H3/t14?,15-,21+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol has a molecular weight of 409.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylthiazinan-2-yl]methyl]phenyl]propan-1-ol is sourced from PubChem (CID 118223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).