1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide

C21H15Cl2N5O2S2 — CID 2114069

About 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 2114069) has the molecular formula C21H15Cl2N5O2S2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 2114069
• Molecular Formula: C21H15Cl2N5O2S2
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.00
• IUPAC Name: 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide
• SMILES: O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1ccc(=O)n(Cc2ccccc2)n1
• InChI: InChI=1S/C21H15Cl2N5O2S2/c22-15-7-4-8-16(23)14(15)12-31-21-26-25-20(32-21)24-19(30)17-9-10-18(29)28(27-17)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,24,25,30)
• InChIKey: KDLUPTMDAGSYBX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide (CID 2114069) is 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide is O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1ccc(=O)n(Cc2ccccc2)n1.

What is the InChIKey of 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?

The InChIKey is KDLUPTMDAGSYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2S2/c22-15-7-4-8-16(23)14(15)12-31-21-26-25-20(32-21)24-19(30)17-9-10-18(29)28(27-17)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,24,25,30).

What are the key properties of 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide?

1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 2114069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).