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

C20H21F2NO4S — CID 118222987

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(CC(=O)O)cc1F
InChIInChI=1S/C20H21F2NO4S/c1-12-18(9-14-7-17(22)15(8-16(14)21)10-20(24)25)28(26,27)19(11-23-12)13-5-3-2-4-6-13/h2-8,12,18-19,23H,9-11H2,1H3,(H,24,25)/t12-,18?,19-/m0/s1
InChIKeyDTFWWDFGYOKZEQ-NNZWLKQRSA-N
MW409.45 g/mol
LogP2.65
Rot. Bonds5

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid (PubChem CID 118222987) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 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]acetic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid
PubChem CID118222987
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(CC(=O)O)cc1F
InChIInChI=1S/C20H21F2NO4S/c1-12-18(9-14-7-17(22)15(8-16(14)21)10-20(24)25)28(26,27)19(11-23-12)13-5-3-2-4-6-13/h2-8,12,18-19,23H,9-11H2,1H3,(H,24,25)/t12-,18?,19-/m0/s1
InChIKeyDTFWWDFGYOKZEQ-NNZWLKQRSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.65
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]acetic acid?
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]acetic acid (CID 118222987) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid.
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]acetic acid?
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]acetic acid is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(CC(=O)O)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]acetic acid?
The InChIKey is DTFWWDFGYOKZEQ-NNZWLKQRSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-12-18(9-14-7-17(22)15(8-16(14)21)10-20(24)25)28(26,27)19(11-23-12)13-5-3-2-4-6-13/h2-8,12,18-19,23H,9-11H2,1H3,(H,24,25)/t12-,18?,19-/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]acetic acid?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid has a molecular weight of 409.45 g/mol, XLogP of 2.65, 5 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]acetic acid is sourced from PubChem (CID 118222987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).