(3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C20H18N2O5S — CID 42497765

About (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

(3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497765) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

• Compound Name: (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• PubChem CID: 42497765
• Molecular Formula: C20H18N2O5S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.09
• IUPAC Name: (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• SMILES: COc1cccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccco2)c1OC
• InChI: InChI=1S/C20H18N2O5S/c1-25-15-6-3-5-12(18(15)26-2)13-9-17(23)22-19(14(13)10-21)28-11-20(22,24)16-7-4-8-27-16/h3-8,13,24H,9,11H2,1-2H3/t13-,20-/m1/s1
• InChIKey: QDJDZSCVFWBMRU-ZUOKHONESA-N
• XLogP: 2.94
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497765) is (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-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-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The canonical SMILES for (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1cccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccco2)c1OC.

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

The InChIKey is QDJDZSCVFWBMRU-ZUOKHONESA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-25-15-6-3-5-12(18(15)26-2)13-9-17(23)22-19(14(13)10-21)28-11-20(22,24)16-7-4-8-27-16/h3-8,13,24H,9,11H2,1-2H3/t13-,20-/m1/s1.

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

(3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 398.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-7-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).