4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole

C45H40N4O5S2 — CID 102161235

About 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole

4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole (PubChem CID 102161235) has the molecular formula C45H40N4O5S2 and a molecular weight of 780.97 g/mol. Its IUPAC name is 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole
• PubChem CID: 102161235
• Molecular Formula: C45H40N4O5S2
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.24
• IUPAC Name: 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole
• SMILES: c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](Sc3nc(-c4ccccn4)cs3)O[C@H](COc3cccc(-c4ccccn4)n3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C45H40N4O5S2/c1-4-15-32(16-5-1)27-51-41-39(30-50-40-24-14-23-37(48-40)35-21-10-12-25-46-35)54-44(56-45-49-38(31-55-45)36-22-11-13-26-47-36)43(53-29-34-19-8-3-9-20-34)42(41)52-28-33-17-6-2-7-18-33/h1-26,31,39,41-44H,27-30H2/t39-,41-,42+,43-,44+/m1/s1
• InChIKey: JEEVHVPTGWGSNH-ZCCIZBBCSA-N
• XLogP: 9.31
• TPSA: 97.71 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole?

The IUPAC name of 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole (CID 102161235) is 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole.

What is the SMILES notation for 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole?

The canonical SMILES for 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole is c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](Sc3nc(-c4ccccn4)cs3)O[C@H](COc3cccc(-c4ccccn4)n3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole?

The InChIKey is JEEVHVPTGWGSNH-ZCCIZBBCSA-N. The full InChI is InChI=1S/C45H40N4O5S2/c1-4-15-32(16-5-1)27-51-41-39(30-50-40-24-14-23-37(48-40)35-21-10-12-25-46-35)54-44(56-45-49-38(31-55-45)36-22-11-13-26-47-36)43(53-29-34-19-8-3-9-20-34)42(41)52-28-33-17-6-2-7-18-33/h1-26,31,39,41-44H,27-30H2/t39-,41-,42+,43-,44+/m1/s1.

What are the key properties of 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole?

4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole has a molecular weight of 780.97 g/mol, XLogP of 9.31, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(6-pyridin-2-yl-2-pyridinyl)oxymethyl]oxan-2-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 102161235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).