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

C26H23ClN2O4S2 — CID 98192397

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

N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (PubChem CID 98192397) has the molecular formula C26H23ClN2O4S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• PubChem CID: 98192397
• Molecular Formula: C26H23ClN2O4S2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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]2N1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C26H23ClN2O4S2/c27-20-8-6-18(7-9-20)14-25(30)28-26-29(23-16-35(31,32)17-24(23)34-26)21-10-12-22(13-11-21)33-15-19-4-2-1-3-5-19/h1-13,23-24H,14-17H2/b28-26-/t23-,24-/m1/s1
• InChIKey: NIIBWMMFPMOKIQ-PCYFMKQLSA-N
• XLogP: 4.76
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.76
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-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The IUPAC name of N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (CID 98192397) is N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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]2N1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is NIIBWMMFPMOKIQ-PCYFMKQLSA-N. The full InChI is InChI=1S/C26H23ClN2O4S2/c27-20-8-6-18(7-9-20)14-25(30)28-26-29(23-16-35(31,32)17-24(23)34-26)21-10-12-22(13-11-21)33-15-19-4-2-1-3-5-19/h1-13,23-24H,14-17H2/b28-26-/t23-,24-/m1/s1.

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

N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide has a molecular weight of 527.07 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98192397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).