5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H18FN4O3S+ — CID 7286610

About 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7286610) has the molecular formula C19H18FN4O3S+ and a molecular weight of 401.44 g/mol. Its IUPAC name is 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7286610
• Molecular Formula: C19H18FN4O3S+
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.11
• IUPAC Name: 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Oc1c([C@H](c2ccc(F)cc2)[NH+]2CCOCC2)sc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C19H17FN4O3S/c20-13-5-3-12(4-6-13)15(23-7-10-26-11-8-23)16-18(25)24-19(28-16)21-17(22-24)14-2-1-9-27-14/h1-6,9,15,25H,7-8,10-11H2/p+1/t15-/m0/s1
• InChIKey: AXJLYNUJYQLCLG-HNNXBMFYSA-O
• XLogP: 1.90
• TPSA: 77.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7286610) is 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c([C@H](c2ccc(F)cc2)[NH+]2CCOCC2)sc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is AXJLYNUJYQLCLG-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H17FN4O3S/c20-13-5-3-12(4-6-13)15(23-7-10-26-11-8-23)16-18(25)24-19(28-16)21-17(22-24)14-2-1-9-27-14/h1-6,9,15,25H,7-8,10-11H2/p+1/t15-/m0/s1.

What are the key properties of 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 401.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7286610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).