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

C15H16BrN5O3S — CID 135899802

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

N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 135899802) has the molecular formula C15H16BrN5O3S and a molecular weight of 426.30 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 135899802
• Molecular Formula: C15H16BrN5O3S
• Molecular Weight: 426.30 g/mol
• Exact Mass: 425.02
• IUPAC Name: N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nnc(CC(=O)N/N=C\c2cc(Br)ccc2O)s1
• InChI: InChI=1S/C15H16BrN5O3S/c1-2-3-12(23)18-15-21-20-14(25-15)7-13(24)19-17-8-9-6-10(16)4-5-11(9)22/h4-6,8,22H,2-3,7H2,1H3,(H,19,24)(H,18,21,23)/b17-8-
• InChIKey: KPUWHFJRBOJADK-IUXPMGMMSA-N
• XLogP: 2.44
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.30
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 135899802) is N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide.

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

The canonical SMILES for N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(CC(=O)N/N=C\c2cc(Br)ccc2O)s1.

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

The InChIKey is KPUWHFJRBOJADK-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H16BrN5O3S/c1-2-3-12(23)18-15-21-20-14(25-15)7-13(24)19-17-8-9-6-10(16)4-5-11(9)22/h4-6,8,22H,2-3,7H2,1H3,(H,19,24)(H,18,21,23)/b17-8-.

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

N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 426.30 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 135899802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).