N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide

C21H21ClN2O3S2 — CID 39736087

About N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide

N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide (PubChem CID 39736087) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-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-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
• PubChem CID: 39736087
• Molecular Formula: C21H21ClN2O3S2
• Molecular Weight: 449.00 g/mol
• Exact Mass: 448.07
• IUPAC Name: N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
• SMILES: Cc1ccc(CN2/C(=N/C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C21H21ClN2O3S2/c1-14-6-8-15(9-7-14)11-24-18-12-29(26,27)13-19(18)28-21(24)23-20(25)10-16-4-2-3-5-17(16)22/h2-9,18-19H,10-13H2,1H3/b23-21-/t18-,19+/m1/s1
• InChIKey: PEVNBJAIGGSQJW-MMCXBBQTSA-N
• XLogP: 3.49
• 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	449.00
LogP ≤ 5	3.49
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-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-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-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide (CID 39736087) is N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-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-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-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-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide is Cc1ccc(CN2/C(=N/C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1.

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

The InChIKey is PEVNBJAIGGSQJW-MMCXBBQTSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c1-14-6-8-15(9-7-14)11-24-18-12-29(26,27)13-19(18)28-21(24)23-20(25)10-16-4-2-3-5-17(16)22/h2-9,18-19H,10-13H2,1H3/b23-21-/t18-,19+/m1/s1.

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

N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-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 449.00 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-[(4-methylphenyl)methyl]-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 39736087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).