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

C18H20ClF3N2O3S2 — CID 39879458

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

N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide (PubChem CID 39879458) has the molecular formula C18H20ClF3N2O3S2 and a molecular weight of 468.95 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
• PubChem CID: 39879458
• Molecular Formula: C18H20ClF3N2O3S2
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.06
• IUPAC Name: N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C18H20ClF3N2O3S2/c1-3-10(4-2)16(25)23-17-24(14-8-29(26,27)9-15(14)28-17)13-7-11(18(20,21)22)5-6-12(13)19/h5-7,10,14-15H,3-4,8-9H2,1-2H3/b23-17-/t14-,15+/m0/s1
• InChIKey: CNRYQCAGPNDUEL-SSTCRUARSA-N
• XLogP: 4.40
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide (CID 39879458) is N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide.

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

The canonical SMILES for N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide is CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is CNRYQCAGPNDUEL-SSTCRUARSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3S2/c1-3-10(4-2)16(25)23-17-24(14-8-29(26,27)9-15(14)28-17)13-7-11(18(20,21)22)5-6-12(13)19/h5-7,10,14-15H,3-4,8-9H2,1-2H3/b23-17-/t14-,15+/m0/s1.

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

N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide has a molecular weight of 468.95 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide is sourced from PubChem (CID 39879458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).