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

C20H18ClFN2O4S2 — CID 39740618

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

N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (PubChem CID 39740618) has the molecular formula C20H18ClFN2O4S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 39740618
• Molecular Formula: C20H18ClFN2O4S2
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.04
• IUPAC Name: N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C20H18ClFN2O4S2/c1-28-14-5-2-12(3-6-14)8-19(25)23-20-24(13-4-7-16(22)15(21)9-13)17-10-30(26,27)11-18(17)29-20/h2-7,9,17-18H,8,10-11H2,1H3/b23-20-/t17-,18+/m1/s1
• InChIKey: VNNGPIFFTDKRHB-WLUNRTAJSA-N
• XLogP: 3.33
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	3.33
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)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (CID 39740618) is N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1.

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

The InChIKey is VNNGPIFFTDKRHB-WLUNRTAJSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S2/c1-28-14-5-2-12(3-6-14)8-19(25)23-20-24(13-4-7-16(22)15(21)9-13)17-10-30(26,27)11-18(17)29-20/h2-7,9,17-18H,8,10-11H2,1H3/b23-20-/t17-,18+/m1/s1.

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

N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide has a molecular weight of 468.96 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 39740618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).