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

C20H17Br2N3O4S — CID 118706997

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

4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 118706997) has the molecular formula C20H17Br2N3O4S and a molecular weight of 555.25 g/mol. Its IUPAC name is 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 118706997
• Molecular Formula: C20H17Br2N3O4S
• Molecular Weight: 555.25 g/mol
• Exact Mass: 552.93
• IUPAC Name: 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cc(/C=C/c2nnc(NC(=O)c3ccc(Br)cc3)s2)c(Br)c(OC)c1OC
• InChI: InChI=1S/C20H17Br2N3O4S/c1-27-14-10-12(16(22)18(29-3)17(14)28-2)6-9-15-24-25-20(30-15)23-19(26)11-4-7-13(21)8-5-11/h4-10H,1-3H3,(H,23,25,26)/b9-6+
• InChIKey: GNKFQSMYEFXBHA-RMKNXTFCSA-N
• XLogP: 5.51
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.25
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 118706997) is 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(/C=C/c2nnc(NC(=O)c3ccc(Br)cc3)s2)c(Br)c(OC)c1OC.

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

The InChIKey is GNKFQSMYEFXBHA-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17Br2N3O4S/c1-27-14-10-12(16(22)18(29-3)17(14)28-2)6-9-15-24-25-20(30-15)23-19(26)11-4-7-13(21)8-5-11/h4-10H,1-3H3,(H,23,25,26)/b9-6+.

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

4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 555.25 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 118706997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).