3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H19N3O5S — CID 118707006

About 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 118707006) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 118707006
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cc(/C=C/c2nnc(NC(=O)c3cccc(O)c3)s2)cc(OC)c1OC
• InChI: InChI=1S/C20H19N3O5S/c1-26-15-9-12(10-16(27-2)18(15)28-3)7-8-17-22-23-20(29-17)21-19(25)13-5-4-6-14(24)11-13/h4-11,24H,1-3H3,(H,21,23,25)/b8-7+
• InChIKey: UUJHQWZKBYCKNK-BQYQJAHWSA-N
• XLogP: 3.69
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 118707006) is 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(/C=C/c2nnc(NC(=O)c3cccc(O)c3)s2)cc(OC)c1OC.

What is the InChIKey of 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UUJHQWZKBYCKNK-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-26-15-9-12(10-16(27-2)18(15)28-3)7-8-17-22-23-20(29-17)21-19(25)13-5-4-6-14(24)11-13/h4-11,24H,1-3H3,(H,21,23,25)/b8-7+.

What are the key properties of 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 413.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 118707006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).