7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid

C21H29F2NO4S — CID 22135348

IUPAC7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCCC1CCC(O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H29F2NO4S/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/h3-5,8-9,17-18,25H,1-2,6-7,10-15H2,(H,26,27)
InChIKeyVFABSOYJQDXFAF-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.88
Rot. Bonds12

About 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid

7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid (PubChem CID 22135348) has the molecular formula C21H29F2NO4S and a molecular weight of 429.53 g/mol. Its IUPAC name is 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
PubChem CID22135348
Molecular FormulaC21H29F2NO4S
Molecular Weight429.53 g/mol
Exact Mass429.18
IUPAC Name7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCCC1CCC(O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H29F2NO4S/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/h3-5,8-9,17-18,25H,1-2,6-7,10-15H2,(H,26,27)
InChIKeyVFABSOYJQDXFAF-UHFFFAOYSA-N
XLogP4.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 10024738
3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
CID 10025550
4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one
CID 10319556
2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 10341660
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-4,4-difluoroheptanoic acid
CID 10366451
5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid
CID 10475797
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid
CID 10478879
(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 11189045
7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11281292
(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
7-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
CID 11304451
(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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The IUPAC name of 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid (CID 22135348) is 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)SCCC1CCC(O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The InChIKey is VFABSOYJQDXFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO4S/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/h3-5,8-9,17-18,25H,1-2,6-7,10-15H2,(H,26,27).
What are the key properties of 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid has a molecular weight of 429.53 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid is sourced from PubChem (CID 22135348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).