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

C25H25FN2O4S — CID 42497734

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

(3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497734) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

• Compound Name: (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• PubChem CID: 42497734
• Molecular Formula: C25H25FN2O4S
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.15
• IUPAC Name: (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• SMILES: CCCOc1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(F)cc2)cc1OCC
• InChI: InChI=1S/C25H25FN2O4S/c1-3-11-32-21-10-5-16(12-22(21)31-4-2)19-13-23(29)28-24(20(19)14-27)33-15-25(28,30)17-6-8-18(26)9-7-17/h5-10,12,19,30H,3-4,11,13,15H2,1-2H3/t19-,25-/m1/s1
• InChIKey: BBBUTUJKLPNVQU-KBMIEXCESA-N
• XLogP: 4.66
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The IUPAC name of (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497734) is (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

What is the SMILES notation for (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The canonical SMILES for (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CCCOc1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(F)cc2)cc1OCC.

What is the InChIKey of (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The InChIKey is BBBUTUJKLPNVQU-KBMIEXCESA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-3-11-32-21-10-5-16(12-22(21)31-4-2)19-13-23(29)28-24(20(19)14-27)33-15-25(28,30)17-6-8-18(26)9-7-17/h5-10,12,19,30H,3-4,11,13,15H2,1-2H3/t19-,25-/m1/s1.

What are the key properties of (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

(3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 468.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).