2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H20ClFN4O3S3 — CID 16550788

About 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 16550788) has the molecular formula C20H20ClFN4O3S3 and a molecular weight of 515.06 g/mol. Its IUPAC name is 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 16550788
• Molecular Formula: C20H20ClFN4O3S3
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.04
• IUPAC Name: 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)c1
• InChI: InChI=1S/C20H20ClFN4O3S3/c1-3-26(4-2)32(28,29)14-9-10-16(21)15(11-14)18(27)23-19-24-25-20(31-19)30-12-13-7-5-6-8-17(13)22/h5-11H,3-4,12H2,1-2H3,(H,23,24,27)
• InChIKey: JBZWVGORPDFLBI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 16550788) is 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)c1.

What is the InChIKey of 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is JBZWVGORPDFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S3/c1-3-26(4-2)32(28,29)14-9-10-16(21)15(11-14)18(27)23-19-24-25-20(31-19)30-12-13-7-5-6-8-17(13)22/h5-11H,3-4,12H2,1-2H3,(H,23,24,27).

What are the key properties of 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 515.06 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 16550788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).