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

C22H19FN2O4S — CID 23604420

IUPAC3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1OC
InChIInChI=1S/C22H19FN2O4S/c1-28-18-7-6-14(9-19(18)29-2)22(27)12-30-21-17(11-24)16(10-20(26)25(21)22)13-4-3-5-15(23)8-13/h3-9,16,27H,10,12H2,1-2H3
InChIKeyLXKHYSDMVAHSMK-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.49
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23604420) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID23604420
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1OC
InChIInChI=1S/C22H19FN2O4S/c1-28-18-7-6-14(9-19(18)29-2)22(27)12-30-21-17(11-24)16(10-20(26)25(21)22)13-4-3-5-15(23)8-13/h3-9,16,27H,10,12H2,1-2H3
InChIKeyLXKHYSDMVAHSMK-UHFFFAOYSA-N
XLogP3.49
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23604420) is 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc(C2(O)CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is LXKHYSDMVAHSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-28-18-7-6-14(9-19(18)29-2)22(27)12-30-21-17(11-24)16(10-20(26)25(21)22)13-4-3-5-15(23)8-13/h3-9,16,27H,10,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-(3-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23604420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).