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

C20H18BrClN2O4S2 — CID 98192201

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

N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide (PubChem CID 98192201) has the molecular formula C20H18BrClN2O4S2 and a molecular weight of 529.87 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 98192201
• Molecular Formula: C20H18BrClN2O4S2
• Molecular Weight: 529.87 g/mol
• Exact Mass: 527.96
• IUPAC Name: N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl
• InChI: InChI=1S/C20H18BrClN2O4S2/c1-28-17-5-3-2-4-12(17)8-19(25)23-20-24(15-7-6-13(21)9-14(15)22)16-10-30(26,27)11-18(16)29-20/h2-7,9,16,18H,8,10-11H2,1H3/b23-20-/t16-,18-/m0/s1
• InChIKey: YSSDBXXTCDDXFF-DHFOVVOYSA-N
• XLogP: 3.96
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.87
LogP ≤ 5	3.96
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-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide (CID 98192201) is N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl.

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

The InChIKey is YSSDBXXTCDDXFF-DHFOVVOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O4S2/c1-28-17-5-3-2-4-12(17)8-19(25)23-20-24(15-7-6-13(21)9-14(15)22)16-10-30(26,27)11-18(16)29-20/h2-7,9,16,18H,8,10-11H2,1H3/b23-20-/t16-,18-/m0/s1.

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

N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide has a molecular weight of 529.87 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 98192201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).