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

C21H21ClN2O5S2 — CID 39738841

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

N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide (PubChem CID 39738841) has the molecular formula C21H21ClN2O5S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
• PubChem CID: 39738841
• Molecular Formula: C21H21ClN2O5S2
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.06
• IUPAC Name: N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
• SMILES: COc1cc(OC)c(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
• InChI: InChI=1S/C21H21ClN2O5S2/c1-28-17-10-18(29-2)15(9-14(17)22)24-16-11-31(26,27)12-19(16)30-21(24)23-20(25)8-13-6-4-3-5-7-13/h3-7,9-10,16,19H,8,11-12H2,1-2H3/b23-21-/t16-,19+/m1/s1
• InChIKey: FKEJSQZEBIJYFY-YNHFWEPASA-N
• XLogP: 3.20
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide (CID 39738841) is N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-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,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide?

The canonical SMILES for N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide is COc1cc(OC)c(N2/C(=N/C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl.

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

The InChIKey is FKEJSQZEBIJYFY-YNHFWEPASA-N. The full InChI is InChI=1S/C21H21ClN2O5S2/c1-28-17-10-18(29-2)15(9-14(17)22)24-16-11-31(26,27)12-19(16)30-21(24)23-20(25)8-13-6-4-3-5-7-13/h3-7,9-10,16,19H,8,11-12H2,1-2H3/b23-21-/t16-,19+/m1/s1.

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

N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide has a molecular weight of 481.00 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide is sourced from PubChem (CID 39738841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).