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

C26H27F2NO3S — CID 118223124

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)c2ccccc2)cc1F
InChIInChI=1S/C26H27F2NO3S/c1-17-25(33(31,32)26(15-29-17)19-10-6-3-7-11-19)13-20-12-24(28)21(14-23(20)27)22(16-30)18-8-4-2-5-9-18/h2-12,14,17,22,25-26,29-30H,13,15-16H2,1H3/t17-,22?,25?,26-/m0/s1
InChIKeyWPDXSJGUPVRQPG-HASRXFIISA-N
MW471.57 g/mol
LogP4.15
Rot. Bonds6

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol (PubChem CID 118223124) has the molecular formula C26H27F2NO3S and a molecular weight of 471.57 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]-2-phenylethanol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol
PubChem CID118223124
Molecular FormulaC26H27F2NO3S
Molecular Weight471.57 g/mol
Exact Mass471.17
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)c2ccccc2)cc1F
InChIInChI=1S/C26H27F2NO3S/c1-17-25(33(31,32)26(15-29-17)19-10-6-3-7-11-19)13-20-12-24(28)21(14-23(20)27)22(16-30)18-8-4-2-5-9-18/h2-12,14,17,22,25-26,29-30H,13,15-16H2,1H3/t17-,22?,25?,26-/m0/s1
InChIKeyWPDXSJGUPVRQPG-HASRXFIISA-N
XLogP4.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-2-phenylethanol?
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]-2-phenylethanol (CID 118223124) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol.
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]-2-phenylethanol?
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]-2-phenylethanol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)c2ccccc2)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]-2-phenylethanol?
The InChIKey is WPDXSJGUPVRQPG-HASRXFIISA-N. The full InChI is InChI=1S/C26H27F2NO3S/c1-17-25(33(31,32)26(15-29-17)19-10-6-3-7-11-19)13-20-12-24(28)21(14-23(20)27)22(16-30)18-8-4-2-5-9-18/h2-12,14,17,22,25-26,29-30H,13,15-16H2,1H3/t17-,22?,25?,26-/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]-2-phenylethanol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-phenylethanol has a molecular weight of 471.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-phenylethanol is sourced from PubChem (CID 118223124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).