(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid

C21H27F2NO4S — CID 11293266

IUPAC(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CN1C(=O)SCC[C@@H]1CC[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO4S/c22-21(23,16-8-4-3-5-9-16)18(25)12-11-17-13-15-29-20(28)24(17)14-7-2-1-6-10-19(26)27/h2-5,7-9,17-18,25H,1,6,10-15H2,(H,26,27)/b7-2+/t17-,18+/m0/s1
InChIKeyMXHGMNQKBINKSD-PYAHUTRISA-N
MW427.51 g/mol
LogP4.66
Rot. Bonds11

About (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid

(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid (PubChem CID 11293266) has the molecular formula C21H27F2NO4S and a molecular weight of 427.51 g/mol. Its IUPAC name is (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
PubChem CID11293266
Molecular FormulaC21H27F2NO4S
Molecular Weight427.51 g/mol
Exact Mass427.16
IUPAC Name(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CN1C(=O)SCC[C@@H]1CC[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO4S/c22-21(23,16-8-4-3-5-9-16)18(25)12-11-17-13-15-29-20(28)24(17)14-7-2-1-6-10-19(26)27/h2-5,7-9,17-18,25H,1,6,10-15H2,(H,26,27)/b7-2+/t17-,18+/m0/s1
InChIKeyMXHGMNQKBINKSD-PYAHUTRISA-N
XLogP4.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid (CID 11293266) is (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C/CN1C(=O)SCC[C@@H]1CC[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
The InChIKey is MXHGMNQKBINKSD-PYAHUTRISA-N. The full InChI is InChI=1S/C21H27F2NO4S/c22-21(23,16-8-4-3-5-9-16)18(25)12-11-17-13-15-29-20(28)24(17)14-7-2-1-6-10-19(26)27/h2-5,7-9,17-18,25H,1,6,10-15H2,(H,26,27)/b7-2+/t17-,18+/m0/s1.
What are the key properties of (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid has a molecular weight of 427.51 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 11293266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).