N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide

C23H14FN3O4S3 — CID 16550785

About N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 16550785) has the molecular formula C23H14FN3O4S3 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide
• PubChem CID: 16550785
• Molecular Formula: C23H14FN3O4S3
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.01
• IUPAC Name: N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
• InChI: InChI=1S/C23H14FN3O4S3/c24-17-7-3-1-5-14(17)12-32-23-27-26-22(33-23)25-21(29)13-9-10-16-19(11-13)34(30,31)18-8-4-2-6-15(18)20(16)28/h1-11H,12H2,(H,25,26,29)
• InChIKey: HGDVKWYRMYGKLF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.60
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 N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide?

The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 16550785) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide.

What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide?

The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide is O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.

What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide?

The InChIKey is HGDVKWYRMYGKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O4S3/c24-17-7-3-1-5-14(17)12-32-23-27-26-22(33-23)25-21(29)13-9-10-16-19(11-13)34(30,31)18-8-4-2-6-15(18)20(16)28/h1-11H,12H2,(H,25,26,29).

What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide?

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 16550785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).