PLXBEVFMCSFGTR-UHFFFAOYSA-N

C₁₀H₁₂F₃N₃OS₂ — CID 151478182

About PLXBEVFMCSFGTR-UHFFFAOYSA-N

PLXBEVFMCSFGTR-UHFFFAOYSA-N (PubChem CID 151478182) has the molecular formula C₁₀H₁₂F₃N₃OS₂ and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine.

Molecular Properties

• Compound Name: PLXBEVFMCSFGTR-UHFFFAOYSA-N
• PubChem CID: 151478182
• Molecular Formula: C₁₀H₁₂F₃N₃OS₂
• Molecular Weight: 311.35 g/mol
• Exact Mass: 311.04
• IUPAC Name: 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
• SMILES: CNc1nc(SCCC(F)=C(F)F)sc1C=NOC
• InChI: InChI=1S/C10H12F3N3OS2/c1-14-9-7(5-15-17-2)19-10(16-9)18-4-3-6(11)8(12)13/h5,14H,3-4H2,1-2H3
• InChIKey: PLXBEVFMCSFGTR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.35
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PLXBEVFMCSFGTR-UHFFFAOYSA-N?

The IUPAC name of PLXBEVFMCSFGTR-UHFFFAOYSA-N (CID 151478182) is 5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine.

What is the SMILES notation for PLXBEVFMCSFGTR-UHFFFAOYSA-N?

The canonical SMILES for PLXBEVFMCSFGTR-UHFFFAOYSA-N is CNc1nc(SCCC(F)=C(F)F)sc1C=NOC.

What is the InChIKey of PLXBEVFMCSFGTR-UHFFFAOYSA-N?

The InChIKey is PLXBEVFMCSFGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS2/c1-14-9-7(5-15-17-2)19-10(16-9)18-4-3-6(11)8(12)13/h5,14H,3-4H2,1-2H3.

What are the key properties of PLXBEVFMCSFGTR-UHFFFAOYSA-N?

PLXBEVFMCSFGTR-UHFFFAOYSA-N has a molecular weight of 311.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for PLXBEVFMCSFGTR-UHFFFAOYSA-N is sourced from PubChem (CID 151478182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151478182 — identifiers, structure, computed properties (public domain)

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