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-(2-chlorophenyl)acetamide

C20H15Cl2F3N2O3S2 — CID 98191440

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-(2-chlorophenyl)acetamide

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-(2-chlorophenyl)acetamide (PubChem CID 98191440) has the molecular formula C20H15Cl2F3N2O3S2 and a molecular weight of 523.39 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-(2-chlorophenyl)acetamide.

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-(2-chlorophenyl)acetamide
• PubChem CID: 98191440
• Molecular Formula: C20H15Cl2F3N2O3S2
• Molecular Weight: 523.39 g/mol
• Exact Mass: 521.99
• 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-(2-chlorophenyl)acetamide
• SMILES: O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C20H15Cl2F3N2O3S2/c21-13-4-2-1-3-11(13)7-18(28)26-19-27(16-9-32(29,30)10-17(16)31-19)15-8-12(20(23,24)25)5-6-14(15)22/h1-6,8,16-17H,7,9-10H2/b26-19-/t16-,17+/m0/s1
• InChIKey: VLEJRNCUXSJPNA-BCBYTLCSSA-N
• XLogP: 4.86
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.86
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-(2-chlorophenyl)acetamide?

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-(2-chlorophenyl)acetamide (CID 98191440) 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-(2-chlorophenyl)acetamide.

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-(2-chlorophenyl)acetamide?

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-(2-chlorophenyl)acetamide is O=C(Cc1ccccc1Cl)/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-(2-chlorophenyl)acetamide?

The InChIKey is VLEJRNCUXSJPNA-BCBYTLCSSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3S2/c21-13-4-2-1-3-11(13)7-18(28)26-19-27(16-9-32(29,30)10-17(16)31-19)15-8-12(20(23,24)25)5-6-14(15)22/h1-6,8,16-17H,7,9-10H2/b26-19-/t16-,17+/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-(2-chlorophenyl)acetamide?

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-(2-chlorophenyl)acetamide has a molecular weight of 523.39 g/mol, XLogP of 4.86, 3 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-(2-chlorophenyl)acetamide is sourced from PubChem (CID 98191440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).