[1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C28H17Cl2N5O4S — CID 6185836

About [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 6185836) has the molecular formula C28H17Cl2N5O4S and a molecular weight of 590.45 g/mol. Its IUPAC name is [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
• PubChem CID: 6185836
• Molecular Formula: C28H17Cl2N5O4S
• Molecular Weight: 590.45 g/mol
• Exact Mass: 589.04
• IUPAC Name: [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
• SMILES: O=C(N/N=C\c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1
• InChI: InChI=1S/C28H17Cl2N5O4S/c29-18-11-12-20(22(30)14-18)27(38)39-23-13-10-16-6-4-5-9-19(16)21(23)15-31-33-25(37)24(36)32-28-35-34-26(40-28)17-7-2-1-3-8-17/h1-15H,(H,33,37)(H,32,35,36)/b31-15-
• InChIKey: ZUYZFJXLHLRDKY-BVMLUPFRSA-N
• XLogP: 5.97
• TPSA: 122.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.45
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

The IUPAC name of [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 6185836) is [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

What is the SMILES notation for [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

The canonical SMILES for [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is O=C(N/N=C\c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)C(=O)Nc1nnc(-c2ccccc2)s1.

What is the InChIKey of [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

The InChIKey is ZUYZFJXLHLRDKY-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H17Cl2N5O4S/c29-18-11-12-20(22(30)14-18)27(38)39-23-13-10-16-6-4-5-9-19(16)21(23)15-31-33-25(37)24(36)32-28-35-34-26(40-28)17-7-2-1-3-8-17/h1-15H,(H,33,37)(H,32,35,36)/b31-15-.

What are the key properties of [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?

[1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 590.45 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 6185836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).