(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C19H18ClF2N5O3S2 — CID 158456500

About (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158456500) has the molecular formula C19H18ClF2N5O3S2 and a molecular weight of 501.97 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 158456500
• Molecular Formula: C19H18ClF2N5O3S2
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.05
• IUPAC Name: (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: C=S1(=O)C[C@@](C)(c2sc(-c3nnc(-c4ccc(OC(F)F)cc4)o3)cc2Cl)N=C(N)N1C
• InChI: InChI=1S/C19H18ClF2N5O3S2/c1-19(9-32(3,28)27(2)18(23)24-19)14-12(20)8-13(31-14)16-26-25-15(30-16)10-4-6-11(7-5-10)29-17(21)22/h4-8,17H,3,9H2,1-2H3,(H2,23,24)/t19-,32?/m0/s1
• InChIKey: ZKXQDJLRODEQGF-LSJBEEMESA-N
• XLogP: 3.83
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158456500) is (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3nnc(-c4ccc(OC(F)F)cc4)o3)cc2Cl)N=C(N)N1C.

What is the InChIKey of (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is ZKXQDJLRODEQGF-LSJBEEMESA-N. The full InChI is InChI=1S/C19H18ClF2N5O3S2/c1-19(9-32(3,28)27(2)18(23)24-19)14-12(20)8-13(31-14)16-26-25-15(30-16)10-4-6-11(7-5-10)29-17(21)22/h4-8,17H,3,9H2,1-2H3,(H2,23,24)/t19-,32?/m0/s1.

What are the key properties of (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 501.97 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 158456500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).