(5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C20H19ClFN5O2S — CID 158419904

About (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158419904) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 158419904
• Molecular Formula: C20H19ClFN5O2S
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.09
• IUPAC Name: (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: C=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4ccc(Cl)cc4)o3)ccc2F)N=C(N)N1C
• InChI: InChI=1S/C20H19ClFN5O2S/c1-20(11-30(3,28)27(2)19(23)24-20)15-10-13(6-9-16(15)22)18-26-25-17(29-18)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3,(H2,23,24)/t20-,30?/m0/s1
• InChIKey: SUPKZMJFTOOLRG-JGZNSJETSA-N
• XLogP: 3.30
• TPSA: 97.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158419904) is (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4ccc(Cl)cc4)o3)ccc2F)N=C(N)N1C.

What is the InChIKey of (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is SUPKZMJFTOOLRG-JGZNSJETSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-20(11-30(3,28)27(2)19(23)24-20)15-10-13(6-9-16(15)22)18-26-25-17(29-18)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3,(H2,23,24)/t20-,30?/m0/s1.

What are the key properties of (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

(5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 447.92 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 158419904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).