N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C20H16FN3O2S3 — CID 42534488

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42534488) has the molecular formula C20H16FN3O2S3 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
• PubChem CID: 42534488
• Molecular Formula: C20H16FN3O2S3
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.04
• IUPAC Name: N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=C(c2ccccc2)SCCO1
• InChI: InChI=1S/C20H16FN3O2S3/c21-15-8-6-13(7-9-15)12-28-20-24-23-19(29-20)22-18(25)16-17(27-11-10-26-16)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,23,25)
• InChIKey: WPDSXPVVYUMSGW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.04
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 N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42534488) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=C(c2ccccc2)SCCO1.

What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The InChIKey is WPDSXPVVYUMSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S3/c21-15-8-6-13(7-9-15)12-28-20-24-23-19(29-20)22-18(25)16-17(27-11-10-26-16)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,23,25).

What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42534488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).