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

C19H16BrClN2O4S2 — CID 43838832

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

N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (PubChem CID 43838832) has the molecular formula C19H16BrClN2O4S2 and a molecular weight of 515.84 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
• PubChem CID: 43838832
• Molecular Formula: C19H16BrClN2O4S2
• Molecular Weight: 515.84 g/mol
• Exact Mass: 513.94
• IUPAC Name: N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1Cl
• InChI: InChI=1S/C19H16BrClN2O4S2/c20-12-6-7-15(14(21)8-12)23-16-10-29(25,26)11-17(16)28-19(23)22-18(24)9-27-13-4-2-1-3-5-13/h1-8,16-17H,9-11H2/b22-19-
• InChIKey: KOUWDSDWCZUXKZ-QOCHGBHMSA-N
• XLogP: 3.78
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.84
LogP ≤ 5	3.78
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-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?

The IUPAC name of N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (CID 43838832) is N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.

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

The canonical SMILES for N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1Cl.

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

The InChIKey is KOUWDSDWCZUXKZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16BrClN2O4S2/c20-12-6-7-15(14(21)8-12)23-16-10-29(25,26)11-17(16)28-19(23)22-18(24)9-27-13-4-2-1-3-5-13/h1-8,16-17H,9-11H2/b22-19-.

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

N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide has a molecular weight of 515.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is sourced from PubChem (CID 43838832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).