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

C23H27F2NO5S — CID 118222978

IUPAC2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F
InChIInChI=1S/C23H27F2NO5S/c1-14-20(32(29,30)21(12-26-14)15-7-5-4-6-8-15)10-16-9-19(25)17(11-18(16)24)23(2,3)31-13-22(27)28/h4-9,11,14,20-21,26H,10,12-13H2,1-3H3,(H,27,28)/t14-,20?,21-/m0/s1
InChIKeyKDKKZCSCVGNDDW-YZIZEKMBSA-N
MW467.53 g/mol
LogP3.36
Rot. Bonds7

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

2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (PubChem CID 118222978) has the molecular formula C23H27F2NO5S and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
PubChem CID118222978
Molecular FormulaC23H27F2NO5S
Molecular Weight467.53 g/mol
Exact Mass467.16
IUPAC Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F
InChIInChI=1S/C23H27F2NO5S/c1-14-20(32(29,30)21(12-26-14)15-7-5-4-6-8-15)10-16-9-19(25)17(11-18(16)24)23(2,3)31-13-22(27)28/h4-9,11,14,20-21,26H,10,12-13H2,1-3H3,(H,27,28)/t14-,20?,21-/m0/s1
InChIKeyKDKKZCSCVGNDDW-YZIZEKMBSA-N
XLogP3.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (CID 118222978) is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.
What is the SMILES notation for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The canonical SMILES for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The InChIKey is KDKKZCSCVGNDDW-YZIZEKMBSA-N. The full InChI is InChI=1S/C23H27F2NO5S/c1-14-20(32(29,30)21(12-26-14)15-7-5-4-6-8-15)10-16-9-19(25)17(11-18(16)24)23(2,3)31-13-22(27)28/h4-9,11,14,20-21,26H,10,12-13H2,1-3H3,(H,27,28)/t14-,20?,21-/m0/s1.
What are the key properties of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 118222978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).