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

C23H21NO3S — CID 70683884

IUPAC(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(CCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)O)c1
InChIInChI=1S/C23H21NO3S/c1-15-6-5-7-16(12-15)10-11-18-13-20(25)24-19(23(26)27)14-28-22(24)21(18)17-8-3-2-4-9-17/h2-9,12-13,19H,10-11,14H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyKMAZRACKVVROFD-IBGZPJMESA-N
MW391.49 g/mol
LogP4.34
Rot. Bonds5

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

(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70683884) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (3R)-7-[2-(3-methylphenyl)ethyl]-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-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70683884
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(CCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)O)c1
InChIInChI=1S/C23H21NO3S/c1-15-6-5-7-16(12-15)10-11-18-13-20(25)24-19(23(26)27)14-28-22(24)21(18)17-8-3-2-4-9-17/h2-9,12-13,19H,10-11,14H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyKMAZRACKVVROFD-IBGZPJMESA-N
XLogP4.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-7-[2-(3-methylphenyl)ethyl]-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-methylphenyl)ethyl]-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-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70683884) is (3R)-7-[2-(3-methylphenyl)ethyl]-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-methylphenyl)ethyl]-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-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is Cc1cccc(CCc2cc(=O)n3c(c2-c2ccccc2)SC[C@H]3C(=O)O)c1.
What is the InChIKey of (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is KMAZRACKVVROFD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21NO3S/c1-15-6-5-7-16(12-15)10-11-18-13-20(25)24-19(23(26)27)14-28-22(24)21(18)17-8-3-2-4-9-17/h2-9,12-13,19H,10-11,14H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70683884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).