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

C23H21NO4S — CID 70686021

IUPAC(3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(OCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)O)c1C
InChIInChI=1S/C23H21NO4S/c1-14-7-6-10-19(15(14)2)28-12-17-11-20(25)24-18(23(26)27)13-29-22(24)21(17)16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyRFYNLGAVBHCUAC-SFHVURJKSA-N
MW407.49 g/mol
LogP4.44
Rot. Bonds5

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

(3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70686021) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70686021
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(OCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)O)c1C
InChIInChI=1S/C23H21NO4S/c1-14-7-6-10-19(15(14)2)28-12-17-11-20(25)24-18(23(26)27)13-29-22(24)21(17)16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyRFYNLGAVBHCUAC-SFHVURJKSA-N
XLogP4.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-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-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70686021) is (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is Cc1cccc(OCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)O)c1C.
What is the InChIKey of (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is RFYNLGAVBHCUAC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-14-7-6-10-19(15(14)2)28-12-17-11-20(25)24-18(23(26)27)13-29-22(24)21(17)16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(2,3-dimethylphenoxy)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70686021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).