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

C27H26N2O4S2 — CID 39741581

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

N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide (PubChem CID 39741581) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
• PubChem CID: 39741581
• Molecular Formula: C27H26N2O4S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)c1
• InChI: InChI=1S/C27H26N2O4S2/c1-19-6-5-9-21(14-19)15-26(30)28-27-29(24-17-35(31,32)18-25(24)34-27)22-10-12-23(13-11-22)33-16-20-7-3-2-4-8-20/h2-14,24-25H,15-18H2,1H3/b28-27-/t24-,25+/m1/s1
• InChIKey: QGLLRIZXBVGURW-IHDWAZGJSA-N
• XLogP: 4.42
• 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	506.65
LogP ≤ 5	4.42
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,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide?

The IUPAC name of N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide (CID 39741581) is N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)c1.

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

The InChIKey is QGLLRIZXBVGURW-IHDWAZGJSA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-19-6-5-9-21(14-19)15-26(30)28-27-29(24-17-35(31,32)18-25(24)34-27)22-10-12-23(13-11-22)33-16-20-7-3-2-4-8-20/h2-14,24-25H,15-18H2,1H3/b28-27-/t24-,25+/m1/s1.

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

N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide has a molecular weight of 506.65 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 39741581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).