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

C22H24F3NO3S — CID 24937067

IUPAC(3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O
InChIInChI=1S/C22H24F3NO3S/c1-2-3-4-5-6-8-15-12-18(27)26-17(21(28)29)13-30-20(26)19(15)14-9-7-10-16(11-14)22(23,24)25/h7,9-12,17H,2-6,8,13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyRZNUTBHMLWULKG-KRWDZBQOSA-N
MW439.50 g/mol
LogP5.78
Rot. Bonds8

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

(3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 24937067) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is (3R)-7-heptyl-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-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID24937067
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name(3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O
InChIInChI=1S/C22H24F3NO3S/c1-2-3-4-5-6-8-15-12-18(27)26-17(21(28)29)13-30-20(26)19(15)14-9-7-10-16(11-14)22(23,24)25/h7,9-12,17H,2-6,8,13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyRZNUTBHMLWULKG-KRWDZBQOSA-N
XLogP5.78
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-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 (3R)-7-heptyl-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-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 24937067) is (3R)-7-heptyl-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-heptyl-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-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCCCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O.
What is the InChIKey of (3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is RZNUTBHMLWULKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c1-2-3-4-5-6-8-15-12-18(27)26-17(21(28)29)13-30-20(26)19(15)14-9-7-10-16(11-14)22(23,24)25/h7,9-12,17H,2-6,8,13H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 439.50 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-heptyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 24937067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).