4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

C20H15Cl2N5OS — CID 2857163

About 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one

4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 2857163) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
• PubChem CID: 2857163
• Molecular Formula: C20H15Cl2N5OS
• Molecular Weight: 444.35 g/mol
• Exact Mass: 443.04
• IUPAC Name: 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
• SMILES: Cc1ccc(-n2[nH]c(C)c(C=Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c2=O)cc1
• InChI: InChI=1S/C20H15Cl2N5OS/c1-11-3-6-14(7-4-11)27-19(28)16(12(2)26-27)10-23-20-25-24-18(29-20)15-8-5-13(21)9-17(15)22/h3-10,26H,1-2H3
• InChIKey: WIQWSJHJQPASBM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 2857163) is 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one.

What is the SMILES notation for 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?

The canonical SMILES for 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(C=Nc3nnc(-c4ccc(Cl)cc4Cl)s3)c2=O)cc1.

What is the InChIKey of 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?

The InChIKey is WIQWSJHJQPASBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-11-3-6-14(7-4-11)27-19(28)16(12(2)26-27)10-23-20-25-24-18(29-20)15-8-5-13(21)9-17(15)22/h3-10,26H,1-2H3.

What are the key properties of 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one?

4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 444.35 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2857163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).