N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C19H16BrN5O4S — CID 3104795

About N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 3104795) has the molecular formula C19H16BrN5O4S and a molecular weight of 490.34 g/mol. Its IUPAC name is N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
• PubChem CID: 3104795
• Molecular Formula: C19H16BrN5O4S
• Molecular Weight: 490.34 g/mol
• Exact Mass: 489.01
• IUPAC Name: N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3cc(Br)ccc3O)s2)cc1
• InChI: InChI=1S/C19H16BrN5O4S/c1-29-14-5-2-11(3-6-14)18(28)22-19-25-24-17(30-19)9-16(27)23-21-10-12-8-13(20)4-7-15(12)26/h2-8,10,26H,9H2,1H3,(H,23,27)(H,22,25,28)
• InChIKey: ZBCVMBSHXSJTDF-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.34
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 3104795) is N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3cc(Br)ccc3O)s2)cc1.

What is the InChIKey of N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

The InChIKey is ZBCVMBSHXSJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O4S/c1-29-14-5-2-11(3-6-14)18(28)22-19-25-24-17(30-19)9-16(27)23-21-10-12-8-13(20)4-7-15(12)26/h2-8,10,26H,9H2,1H3,(H,23,27)(H,22,25,28).

What are the key properties of N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 490.34 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3104795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).