methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate

C22H17FN2O4S — CID 23604503

IUPACmethyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN2O4S/c1-29-21(27)14-4-2-13(3-5-14)17-10-19(26)25-20(18(17)11-24)30-12-22(25,28)15-6-8-16(23)9-7-15/h2-9,17,28H,10,12H2,1H3
InChIKeyMPPIWXGNWVFYOG-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.26
Rot. Bonds3

About methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate

methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate (PubChem CID 23604503) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
PubChem CID23604503
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Namemethyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN2O4S/c1-29-21(27)14-4-2-13(3-5-14)17-10-19(26)25-20(18(17)11-24)30-12-22(25,28)15-6-8-16(23)9-7-15/h2-9,17,28H,10,12H2,1H3
InChIKeyMPPIWXGNWVFYOG-UHFFFAOYSA-N
XLogP3.26
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate 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 methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate?
The IUPAC name of methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate (CID 23604503) is methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate?
The canonical SMILES for methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate is COC(=O)c1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate?
The InChIKey is MPPIWXGNWVFYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-29-21(27)14-4-2-13(3-5-14)17-10-19(26)25-20(18(17)11-24)30-12-22(25,28)15-6-8-16(23)9-7-15/h2-9,17,28H,10,12H2,1H3.
What are the key properties of methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate?
methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate has a molecular weight of 424.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-cyano-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate is sourced from PubChem (CID 23604503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).