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

C20H18ClFN4O4S3 — CID 16550787

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

4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 16550787) has the molecular formula C20H18ClFN4O4S3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 16550787
• Molecular Formula: C20H18ClFN4O4S3
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.02
• IUPAC Name: 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
• SMILES: O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C20H18ClFN4O4S3/c21-15-6-5-13(11-17(15)33(28,29)26-7-9-30-10-8-26)18(27)23-19-24-25-20(32-19)31-12-14-3-1-2-4-16(14)22/h1-6,11H,7-10,12H2,(H,23,24,27)
• InChIKey: QWTSTHAILXJWAJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	3.90
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 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 16550787) is 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

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

The canonical SMILES for 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide is O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.

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

The InChIKey is QWTSTHAILXJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4S3/c21-15-6-5-13(11-17(15)33(28,29)26-7-9-30-10-8-26)18(27)23-19-24-25-20(32-19)31-12-14-3-1-2-4-16(14)22/h1-6,11H,7-10,12H2,(H,23,24,27).

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

4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 529.04 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 16550787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).