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

C20H18Cl2N2O3S2 — CID 39740966

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

N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (PubChem CID 39740966) has the molecular formula C20H18Cl2N2O3S2 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
• PubChem CID: 39740966
• Molecular Formula: C20H18Cl2N2O3S2
• Molecular Weight: 469.42 g/mol
• Exact Mass: 468.01
• IUPAC Name: N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C20H18Cl2N2O3S2/c1-12-2-4-13(5-3-12)8-19(25)23-20-24(16-9-14(21)6-7-15(16)22)17-10-29(26,27)11-18(17)28-20/h2-7,9,17-18H,8,10-11H2,1H3/b23-20-/t17-,18+/m1/s1
• InChIKey: PCTPLOJNPPFJFT-WLUNRTAJSA-N
• XLogP: 4.15
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	4.15
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-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?

The IUPAC name of N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (CID 39740966) is N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1.

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

The InChIKey is PCTPLOJNPPFJFT-WLUNRTAJSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S2/c1-12-2-4-13(5-3-12)8-19(25)23-20-24(16-9-14(21)6-7-15(16)22)17-10-29(26,27)11-18(17)28-20/h2-7,9,17-18H,8,10-11H2,1H3/b23-20-/t17-,18+/m1/s1.

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

N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide has a molecular weight of 469.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 39740966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).