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

C25H29F2NO5S — CID 118223048

IUPAC(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methyloxane-4-carboxylic acid
SMILESCC1OCC[C@@H](C(=O)O)[C@@H]1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H29F2NO5S/c1-15-8-9-23(17-6-4-3-5-7-17)34(31,32)28(15)14-18-12-22(27)20(13-21(18)26)24-16(2)33-11-10-19(24)25(29)30/h3-7,12-13,15-16,19,23-24H,8-11,14H2,1-2H3,(H,29,30)/t15-,16?,19+,23+,24+/m0/s1
InChIKeyFTOHVVCWGWXLJG-NYMZCBTQSA-N
MW493.57 g/mol
LogP4.61
Rot. Bonds5

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

(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methyloxane-4-carboxylic acid (PubChem CID 118223048) has the molecular formula C25H29F2NO5S and a molecular weight of 493.57 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]-2-methyloxane-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]-2-methyloxane-4-carboxylic acid
PubChem CID118223048
Molecular FormulaC25H29F2NO5S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Name(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methyloxane-4-carboxylic acid
SMILESCC1OCC[C@@H](C(=O)O)[C@@H]1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H29F2NO5S/c1-15-8-9-23(17-6-4-3-5-7-17)34(31,32)28(15)14-18-12-22(27)20(13-21(18)26)24-16(2)33-11-10-19(24)25(29)30/h3-7,12-13,15-16,19,23-24H,8-11,14H2,1-2H3,(H,29,30)/t15-,16?,19+,23+,24+/m0/s1
InChIKeyFTOHVVCWGWXLJG-NYMZCBTQSA-N
XLogP4.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.61
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]-2-methyloxane-4-carboxylic acid with MolForge

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Related Compounds

US9751873, Example 132
CID 118222990
US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 143
CID 118223050
US9751873, Example 118
CID 118223067
US9751873, Example 103
CID 118223069
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
US9751873, Example 130
CID 118223131
US9751873, Example 102
CID 118230691
US9751873, Example 107
CID 118230693
US9751873, Example 159
CID 118222954

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]-2-methyloxane-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]-2-methyloxane-4-carboxylic acid (CID 118223048) is (3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methyloxane-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]-2-methyloxane-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]-2-methyloxane-4-carboxylic acid is CC1OCC[C@@H](C(=O)O)[C@@H]1c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=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]-2-methyloxane-4-carboxylic acid?
The InChIKey is FTOHVVCWGWXLJG-NYMZCBTQSA-N. The full InChI is InChI=1S/C25H29F2NO5S/c1-15-8-9-23(17-6-4-3-5-7-17)34(31,32)28(15)14-18-12-22(27)20(13-21(18)26)24-16(2)33-11-10-19(24)25(29)30/h3-7,12-13,15-16,19,23-24H,8-11,14H2,1-2H3,(H,29,30)/t15-,16?,19+,23+,24+/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]-2-methyloxane-4-carboxylic acid?
(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methyloxane-4-carboxylic acid has a molecular weight of 493.57 g/mol, XLogP of 4.61, 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]-2-methyloxane-4-carboxylic acid is sourced from PubChem (CID 118223048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).