(3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C23H26F3NO3S — CID 24937196

IUPAC(3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O
InChIInChI=1S/C23H26F3NO3S/c1-2-3-4-5-6-7-9-16-13-19(28)27-18(22(29)30)14-31-21(27)20(16)15-10-8-11-17(12-15)23(24,25)26/h8,10-13,18H,2-7,9,14H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyXZZRWEXXEFKFJR-SFHVURJKSA-N
MW453.53 g/mol
LogP6.17
Rot. Bonds9

About (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 24937196) has the molecular formula C23H26F3NO3S and a molecular weight of 453.53 g/mol. Its IUPAC name is (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID24937196
Molecular FormulaC23H26F3NO3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name(3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O
InChIInChI=1S/C23H26F3NO3S/c1-2-3-4-5-6-7-9-16-13-19(28)27-18(22(29)30)14-31-21(27)20(16)15-10-8-11-17(12-15)23(24,25)26/h8,10-13,18H,2-7,9,14H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyXZZRWEXXEFKFJR-SFHVURJKSA-N
XLogP6.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 24937196) is (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCCCCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O.
What is the InChIKey of (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is XZZRWEXXEFKFJR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F3NO3S/c1-2-3-4-5-6-7-9-16-13-19(28)27-18(22(29)30)14-31-21(27)20(16)15-10-8-11-17(12-15)23(24,25)26/h8,10-13,18H,2-7,9,14H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 453.53 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-octyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 24937196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).