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

C19H18F3NO3S — CID 24937068

IUPAC(3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O
InChIInChI=1S/C19H18F3NO3S/c1-2-3-5-12-9-15(24)23-14(18(25)26)10-27-17(23)16(12)11-6-4-7-13(8-11)19(20,21)22/h4,6-9,14H,2-3,5,10H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyARUBPNPJENFZCK-AWEZNQCLSA-N
MW397.42 g/mol
LogP4.61
Rot. Bonds5

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

(3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 24937068) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is (3R)-7-butyl-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-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID24937068
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name(3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O
InChIInChI=1S/C19H18F3NO3S/c1-2-3-5-12-9-15(24)23-14(18(25)26)10-27-17(23)16(12)11-6-4-7-13(8-11)19(20,21)22/h4,6-9,14H,2-3,5,10H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyARUBPNPJENFZCK-AWEZNQCLSA-N
XLogP4.61
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-butyl-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-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 24937068) is (3R)-7-butyl-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-butyl-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-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCCCc1cc(=O)n2c(c1-c1cccc(C(F)(F)F)c1)SC[C@H]2C(=O)O.
What is the InChIKey of (3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is ARUBPNPJENFZCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-2-3-5-12-9-15(24)23-14(18(25)26)10-27-17(23)16(12)11-6-4-7-13(8-11)19(20,21)22/h4,6-9,14H,2-3,5,10H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 397.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-butyl-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 24937068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).