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

C21H25F2NO4S — CID 11453045

IUPAC(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CN1C(=O)SCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H25F2NO4S/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/h2-5,7-9,11-12,17-18,25H,1,6,10,13-15H2,(H,26,27)/b7-2+,12-11+/t17-,18+/m0/s1
InChIKeyXZMUVPPVAXNPFU-OPPJKZBZSA-N
MW425.50 g/mol
LogP4.43
Rot. Bonds10

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

(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid (PubChem CID 11453045) has the molecular formula C21H25F2NO4S and a molecular weight of 425.50 g/mol. Its IUPAC name is (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
PubChem CID11453045
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CN1C(=O)SCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H25F2NO4S/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/h2-5,7-9,11-12,17-18,25H,1,6,10,13-15H2,(H,26,27)/b7-2+,12-11+/t17-,18+/m0/s1
InChIKeyXZMUVPPVAXNPFU-OPPJKZBZSA-N
XLogP4.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.43
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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Related Compounds

(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
5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid
CID 11282758
3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propoxy]propanoic acid
CID 10431996
propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 23577212
propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
CID 67318344
7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
CID 11755156
2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid
CID 67317324
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]-4,4-difluoroheptanoic acid
CID 10432990
3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
CID 10365678
7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
CID 68991970
7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11259326
5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
CID 68916982

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid (CID 11453045) is (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C/CN1C(=O)SCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
The InChIKey is XZMUVPPVAXNPFU-OPPJKZBZSA-N. The full InChI is InChI=1S/C21H25F2NO4S/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/h2-5,7-9,11-12,17-18,25H,1,6,10,13-15H2,(H,26,27)/b7-2+,12-11+/t17-,18+/m0/s1.
What are the key properties of (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid?
(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid has a molecular weight of 425.50 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 11453045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).