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

C24H23F2NO5S — CID 118227336

IUPAC(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c([C@H]2COCC[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C24H23F2NO5S/c1-13-21(28)22(29)23(14-5-3-2-4-6-14)33-27(13)11-15-9-20(26)17(10-19(15)25)18-12-32-8-7-16(18)24(30)31/h2-6,9-10,13,16,18,23H,7-8,11-12H2,1H3,(H,30,31)/t13-,16-,18-,23+/m0/s1
InChIKeyFLCXOBSERBMEFK-LJEQTWGZSA-N
MW475.51 g/mol
LogP3.90
Rot. Bonds5

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

(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (PubChem CID 118227336) has the molecular formula C24H23F2NO5S and a molecular weight of 475.51 g/mol. Its IUPAC name is (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
PubChem CID118227336
Molecular FormulaC24H23F2NO5S
Molecular Weight475.51 g/mol
Exact Mass475.13
IUPAC Name(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c([C@H]2COCC[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C24H23F2NO5S/c1-13-21(28)22(29)23(14-5-3-2-4-6-14)33-27(13)11-15-9-20(26)17(10-19(15)25)18-12-32-8-7-16(18)24(30)31/h2-6,9-10,13,16,18,23H,7-8,11-12H2,1H3,(H,30,31)/t13-,16-,18-,23+/m0/s1
InChIKeyFLCXOBSERBMEFK-LJEQTWGZSA-N
XLogP3.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 103
CID 118223069
US9751873, Example 102
CID 118230691
US9751873, Example 107
CID 118230693
US9751873, Example 159
CID 118222954
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222929
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118222941
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
CID 118222983
(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
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223053

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (CID 118227336) is (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c([C@H]2COCC[C@@H]2C(=O)O)cc1F.
What is the InChIKey of (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is FLCXOBSERBMEFK-LJEQTWGZSA-N. The full InChI is InChI=1S/C24H23F2NO5S/c1-13-21(28)22(29)23(14-5-3-2-4-6-14)33-27(13)11-15-9-20(26)17(10-19(15)25)18-12-32-8-7-16(18)24(30)31/h2-6,9-10,13,16,18,23H,7-8,11-12H2,1H3,(H,30,31)/t13-,16-,18-,23+/m0/s1.
What are the key properties of (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 118227336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).