N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide

C22H18F6N2O4S2 — CID 98191611

About N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide

N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (PubChem CID 98191611) has the molecular formula C22H18F6N2O4S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 98191611
• Molecular Formula: C22H18F6N2O4S2
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.06
• IUPAC Name: N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C22H18F6N2O4S2/c1-34-16-4-2-12(3-5-16)6-19(31)29-20-30(17-10-36(32,33)11-18(17)35-20)15-8-13(21(23,24)25)7-14(9-15)22(26,27)28/h2-5,7-9,17-18H,6,10-11H2,1H3/b29-20-/t17-,18-/m0/s1
• InChIKey: BCSWIOCVTWPVTG-XXQNEAGCSA-N
• XLogP: 4.58
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	4.58
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-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (CID 98191611) is N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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]3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.

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

The InChIKey is BCSWIOCVTWPVTG-XXQNEAGCSA-N. The full InChI is InChI=1S/C22H18F6N2O4S2/c1-34-16-4-2-12(3-5-16)6-19(31)29-20-30(17-10-36(32,33)11-18(17)35-20)15-8-13(21(23,24)25)7-14(9-15)22(26,27)28/h2-5,7-9,17-18H,6,10-11H2,1H3/b29-20-/t17-,18-/m0/s1.

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

N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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 552.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-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 98191611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).