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

C24H27F2NO5S — CID 118222930

IUPAC(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c([C@H]2COCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C24H27F2NO5S/c1-14-22(33(30,31)23(12-27-14)15-5-3-2-4-6-15)10-16-9-21(26)18(11-20(16)25)19-13-32-8-7-17(19)24(28)29/h2-6,9,11,14,17,19,22-23,27H,7-8,10,12-13H2,1H3,(H,28,29)/t14-,17+,19-,22?,23-/m0/s1
InChIKeyPGSXUNDFNTUMEO-DLIGDPRWSA-N
MW479.55 g/mol
LogP3.23
Rot. Bonds5

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

(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (PubChem CID 118222930) has the molecular formula C24H27F2NO5S and a molecular weight of 479.55 g/mol. Its IUPAC name is (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
PubChem CID118222930
Molecular FormulaC24H27F2NO5S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Name(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c([C@H]2COCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C24H27F2NO5S/c1-14-22(33(30,31)23(12-27-14)15-5-3-2-4-6-15)10-16-9-21(26)18(11-20(16)25)19-13-32-8-7-17(19)24(28)29/h2-6,9,11,14,17,19,22-23,27H,7-8,10,12-13H2,1H3,(H,28,29)/t14-,17+,19-,22?,23-/m0/s1
InChIKeyPGSXUNDFNTUMEO-DLIGDPRWSA-N
XLogP3.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
CID 118223059
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
CID 135325872
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid
CID 139528762
4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 118222928
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol
CID 139528900
(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol
CID 139528863
2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
CID 139528827
1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
CID 139528913
(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide
CID 118223013
3-(4-phenylphenyl)oxane-4-carboxylic acid
CID 68541740
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (CID 118222930) is (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c([C@H]2COCC[C@H]2C(=O)O)cc1F.
What is the InChIKey of (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is PGSXUNDFNTUMEO-DLIGDPRWSA-N. The full InChI is InChI=1S/C24H27F2NO5S/c1-14-22(33(30,31)23(12-27-14)15-5-3-2-4-6-15)10-16-9-21(26)18(11-20(16)25)19-13-32-8-7-17(19)24(28)29/h2-6,9,11,14,17,19,22-23,27H,7-8,10,12-13H2,1H3,(H,28,29)/t14-,17+,19-,22?,23-/m0/s1.
What are the key properties of (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 118222930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).