N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide

C15H11ClF3N3O3S2 — CID 41091791

About N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide

N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide (PubChem CID 41091791) has the molecular formula C15H11ClF3N3O3S2 and a molecular weight of 437.85 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
• PubChem CID: 41091791
• Molecular Formula: C15H11ClF3N3O3S2
• Molecular Weight: 437.85 g/mol
• Exact Mass: 436.99
• IUPAC Name: N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
• SMILES: N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C15H11ClF3N3O3S2/c16-10-2-1-8(5-9(10)15(17,18)19)22-11-6-27(24,25)7-12(11)26-14(22)21-13(23)3-4-20/h1-2,5,11-12H,3,6-7H2/b21-14-/t11-,12+/m1/s1
• InChIKey: NRQXCCORXAWBTA-UULIHBGTSA-N
• XLogP: 2.87
• TPSA: 90.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.85
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?

The IUPAC name of N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide (CID 41091791) is N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide.

What is the SMILES notation for N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?

The canonical SMILES for N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide is N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?

The InChIKey is NRQXCCORXAWBTA-UULIHBGTSA-N. The full InChI is InChI=1S/C15H11ClF3N3O3S2/c16-10-2-1-8(5-9(10)15(17,18)19)22-11-6-27(24,25)7-12(11)26-14(22)21-13(23)3-4-20/h1-2,5,11-12H,3,6-7H2/b21-14-/t11-,12+/m1/s1.

What are the key properties of N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?

N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide has a molecular weight of 437.85 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 41091791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).