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

C24H27F2NO5S — CID 118222998

IUPAC(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@@H]2COCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C24H27F2NO5S/c1-15-7-8-23(16-5-3-2-4-6-16)33(30,31)27(15)13-17-11-22(26)19(12-21(17)25)20-14-32-10-9-18(20)24(28)29/h2-6,11-12,15,18,20,23H,7-10,13-14H2,1H3,(H,28,29)/t15-,18+,20+,23+/m0/s1
InChIKeyLKCAYISTPJGGNF-NHNNZEKSSA-N
MW479.55 g/mol
LogP4.22
Rot. Bonds5

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

(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (PubChem CID 118222998) has the molecular formula C24H27F2NO5S and a molecular weight of 479.55 g/mol. Its IUPAC name is (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
PubChem CID118222998
Molecular FormulaC24H27F2NO5S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Name(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@@H]2COCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C24H27F2NO5S/c1-15-7-8-23(16-5-3-2-4-6-16)33(30,31)27(15)13-17-11-22(26)19(12-21(17)25)20-14-32-10-9-18(20)24(28)29/h2-6,11-12,15,18,20,23H,7-10,13-14H2,1H3,(H,28,29)/t15-,18+,20+,23+/m0/s1
InChIKeyLKCAYISTPJGGNF-NHNNZEKSSA-N
XLogP4.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (CID 118222998) is (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c([C@@H]2COCC[C@H]2C(=O)O)cc1F.
What is the InChIKey of (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is LKCAYISTPJGGNF-NHNNZEKSSA-N. The full InChI is InChI=1S/C24H27F2NO5S/c1-15-7-8-23(16-5-3-2-4-6-16)33(30,31)27(15)13-17-11-22(26)19(12-21(17)25)20-14-32-10-9-18(20)24(28)29/h2-6,11-12,15,18,20,23H,7-10,13-14H2,1H3,(H,28,29)/t15-,18+,20+,23+/m0/s1.
What are the key properties of (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 118222998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).