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

C24H28FNO5S — CID 118232523

IUPAC4-[3-fluoro-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)N1Cc1ccc(C2(C(=O)O)CCOCC2)cc1F
InChIInChI=1S/C24H28FNO5S/c1-17-7-10-22(18-5-3-2-4-6-18)32(29,30)26(17)16-19-8-9-20(15-21(19)25)24(23(27)28)11-13-31-14-12-24/h2-6,8-9,15,17,22H,7,10-14,16H2,1H3,(H,27,28)/t17-,22+/m0/s1
InChIKeyGVPVYYHIWXOWDY-HTAPYJJXSA-N
MW461.56 g/mol
LogP4.01
Rot. Bonds5

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

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (PubChem CID 118232523) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
PubChem CID118232523
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name4-[3-fluoro-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)N1Cc1ccc(C2(C(=O)O)CCOCC2)cc1F
InChIInChI=1S/C24H28FNO5S/c1-17-7-10-22(18-5-3-2-4-6-18)32(29,30)26(17)16-19-8-9-20(15-21(19)25)24(23(27)28)11-13-31-14-12-24/h2-6,8-9,15,17,22H,7,10-14,16H2,1H3,(H,27,28)/t17-,22+/m0/s1
InChIKeyGVPVYYHIWXOWDY-HTAPYJJXSA-N
XLogP4.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid (CID 118232523) is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-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)N1Cc1ccc(C2(C(=O)O)CCOCC2)cc1F.
What is the InChIKey of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is GVPVYYHIWXOWDY-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H28FNO5S/c1-17-7-10-22(18-5-3-2-4-6-18)32(29,30)26(17)16-19-8-9-20(15-21(19)25)24(23(27)28)11-13-31-14-12-24/h2-6,8-9,15,17,22H,7,10-14,16H2,1H3,(H,27,28)/t17-,22+/m0/s1.
What are the key properties of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid?
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 118232523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).