(7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione

C22H20N2O6S — CID 95167144

About (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione

(7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione (PubChem CID 95167144) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione.

Molecular Properties

• Compound Name: (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
• PubChem CID: 95167144
• Molecular Formula: C22H20N2O6S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.10
• IUPAC Name: (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
• SMILES: COc1ccc(N2C(=O)C[C@H](c3cc(OC)c4c(c3)OCO4)c3sc(=O)n(C)c32)cc1
• InChI: InChI=1S/C22H20N2O6S/c1-23-21-20(31-22(23)26)15(12-8-16(28-3)19-17(9-12)29-11-30-19)10-18(25)24(21)13-4-6-14(27-2)7-5-13/h4-9,15H,10-11H2,1-3H3/t15-/m1/s1
• InChIKey: VSLHONXETHTTGX-OAHLLOKOSA-N
• XLogP: 3.39
• TPSA: 79.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?

The IUPAC name of (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione (CID 95167144) is (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione.

What is the SMILES notation for (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?

The canonical SMILES for (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione is COc1ccc(N2C(=O)C[C@H](c3cc(OC)c4c(c3)OCO4)c3sc(=O)n(C)c32)cc1.

What is the InChIKey of (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?

The InChIKey is VSLHONXETHTTGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-23-21-20(31-22(23)26)15(12-8-16(28-3)19-17(9-12)29-11-30-19)10-18(25)24(21)13-4-6-14(27-2)7-5-13/h4-9,15H,10-11H2,1-3H3/t15-/m1/s1.

What are the key properties of (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?

(7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione has a molecular weight of 440.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione is sourced from PubChem (CID 95167144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).