N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide

C19H17IN2O3S2 — CID 39741596

About N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide

N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide (PubChem CID 39741596) has the molecular formula C19H17IN2O3S2 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
• PubChem CID: 39741596
• Molecular Formula: C19H17IN2O3S2
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.97
• IUPAC Name: N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1
• InChI: InChI=1S/C19H17IN2O3S2/c20-14-7-4-8-15(10-14)22-16-11-27(24,25)12-17(16)26-19(22)21-18(23)9-13-5-2-1-3-6-13/h1-8,10,16-17H,9,11-12H2/b21-19-/t16-,17-/m1/s1
• InChIKey: CQIXIQUORLIMEG-OVGZCAFISA-N
• XLogP: 3.14
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide?

The IUPAC name of N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide (CID 39741596) is N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide.

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

The canonical SMILES for N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide is O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1.

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

The InChIKey is CQIXIQUORLIMEG-OVGZCAFISA-N. The full InChI is InChI=1S/C19H17IN2O3S2/c20-14-7-4-8-15(10-14)22-16-11-27(24,25)12-17(16)26-19(22)21-18(23)9-13-5-2-1-3-6-13/h1-8,10,16-17H,9,11-12H2/b21-19-/t16-,17-/m1/s1.

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

N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide has a molecular weight of 512.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide is sourced from PubChem (CID 39741596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).