7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C21H17FN2O2S — CID 23604422

IUPAC7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C21H17FN2O2S/c1-13-5-7-15(8-6-13)21(26)12-27-20-18(11-23)17(10-19(25)24(20)21)14-3-2-4-16(22)9-14/h2-9,17,26H,10,12H2,1H3
InChIKeyVCFVLVIXOJLVFV-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.78
Rot. Bonds2

About 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604422) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604422
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C21H17FN2O2S/c1-13-5-7-15(8-6-13)21(26)12-27-20-18(11-23)17(10-19(25)24(20)21)14-3-2-4-16(22)9-14/h2-9,17,26H,10,12H2,1H3
InChIKeyVCFVLVIXOJLVFV-UHFFFAOYSA-N
XLogP3.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604422) is 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is Cc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1.
What is the InChIKey of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is VCFVLVIXOJLVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-13-5-7-15(8-6-13)21(26)12-27-20-18(11-23)17(10-19(25)24(20)21)14-3-2-4-16(22)9-14/h2-9,17,26H,10,12H2,1H3.
What are the key properties of 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 380.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).