N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide

C19H16IN5O4S — CID 137060127

About N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide

N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide (PubChem CID 137060127) has the molecular formula C19H16IN5O4S and a molecular weight of 537.34 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
• PubChem CID: 137060127
• Molecular Formula: C19H16IN5O4S
• Molecular Weight: 537.34 g/mol
• Exact Mass: 537.00
• IUPAC Name: N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
• SMILES: COc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccccc3I)s2)ccc1O
• InChI: InChI=1S/C19H16IN5O4S/c1-29-15-8-11(6-7-14(15)26)10-21-23-16(27)9-17-24-25-19(30-17)22-18(28)12-4-2-3-5-13(12)20/h2-8,10,26H,9H2,1H3,(H,23,27)(H,22,25,28)/b21-10-
• InChIKey: LNSVRQLJVDJAAV-FBHDLOMBSA-N
• XLogP: 2.80
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide?

The IUPAC name of N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide (CID 137060127) is N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide.

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

The canonical SMILES for N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide is COc1cc(/C=N\NC(=O)Cc2nnc(NC(=O)c3ccccc3I)s2)ccc1O.

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

The InChIKey is LNSVRQLJVDJAAV-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16IN5O4S/c1-29-15-8-11(6-7-14(15)26)10-21-23-16(27)9-17-24-25-19(30-17)22-18(28)12-4-2-3-5-13(12)20/h2-8,10,26H,9H2,1H3,(H,23,27)(H,22,25,28)/b21-10-.

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

N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide has a molecular weight of 537.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide is sourced from PubChem (CID 137060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).