N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide

C22H23ClN2O4S2 — CID 39882673

About N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide

N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (PubChem CID 39882673) has the molecular formula C22H23ClN2O4S2 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
• PubChem CID: 39882673
• Molecular Formula: C22H23ClN2O4S2
• Molecular Weight: 479.02 g/mol
• Exact Mass: 478.08
• IUPAC Name: N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
• SMILES: CC(C)c1ccccc1N1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21
• InChI: InChI=1S/C22H23ClN2O4S2/c1-14(2)17-5-3-4-6-18(17)25-19-12-31(27,28)13-20(19)30-22(25)24-21(26)11-29-16-9-7-15(23)8-10-16/h3-10,14,19-20H,11-13H2,1-2H3/b24-22-/t19-,20+/m1/s1
• InChIKey: DSEPIOBYELRKPI-IPNNPURTSA-N
• XLogP: 4.14
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.02
LogP ≤ 5	4.14
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)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?

The IUPAC name of N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (CID 39882673) is N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.

What is the SMILES notation for N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?

The canonical SMILES for N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is CC(C)c1ccccc1N1/C(=N/C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21.

What is the InChIKey of N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?

The InChIKey is DSEPIOBYELRKPI-IPNNPURTSA-N. The full InChI is InChI=1S/C22H23ClN2O4S2/c1-14(2)17-5-3-4-6-18(17)25-19-12-31(27,28)13-20(19)30-22(25)24-21(26)11-29-16-9-7-15(23)8-10-16/h3-10,14,19-20H,11-13H2,1-2H3/b24-22-/t19-,20+/m1/s1.

What are the key properties of N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?

N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide has a molecular weight of 479.02 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 39882673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).