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

C19H16ClIN2O3S2 — CID 98192442

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

N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (PubChem CID 98192442) has the molecular formula C19H16ClIN2O3S2 and a molecular weight of 546.84 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• PubChem CID: 98192442
• Molecular Formula: C19H16ClIN2O3S2
• Molecular Weight: 546.84 g/mol
• Exact Mass: 545.93
• IUPAC Name: N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• SMILES: O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1
• InChI: InChI=1S/C19H16ClIN2O3S2/c20-13-6-4-12(5-7-13)8-18(24)22-19-23(15-3-1-2-14(21)9-15)16-10-28(25,26)11-17(16)27-19/h1-7,9,16-17H,8,10-11H2/b22-19-/t16-,17-/m0/s1
• InChIKey: LOFLJSOFVXERIH-RKRZTECPSA-N
• XLogP: 3.79
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	3.79
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-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The IUPAC name of N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (CID 98192442) is N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

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

The canonical SMILES for N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1.

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

The InChIKey is LOFLJSOFVXERIH-RKRZTECPSA-N. The full InChI is InChI=1S/C19H16ClIN2O3S2/c20-13-6-4-12(5-7-13)8-18(24)22-19-23(15-3-1-2-14(21)9-15)16-10-28(25,26)11-17(16)27-19/h1-7,9,16-17H,8,10-11H2/b22-19-/t16-,17-/m0/s1.

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

N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide has a molecular weight of 546.84 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98192442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).