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

C21H18ClF3N2O3S2 — CID 39741401

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

N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (PubChem CID 39741401) has the molecular formula C21H18ClF3N2O3S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
• PubChem CID: 39741401
• Molecular Formula: C21H18ClF3N2O3S2
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.04
• IUPAC Name: N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C21H18ClF3N2O3S2/c1-12-2-4-13(5-3-12)8-19(28)26-20-27(17-10-32(29,30)11-18(17)31-20)14-6-7-16(22)15(9-14)21(23,24)25/h2-7,9,17-18H,8,10-11H2,1H3/b26-20-/t17-,18+/m1/s1
• InChIKey: FSQNJLGRIHDTPB-JLZSHYATSA-N
• XLogP: 4.51
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?

The IUPAC name of N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (CID 39741401) is N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(C(F)(F)F)c2)cc1.

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

The InChIKey is FSQNJLGRIHDTPB-JLZSHYATSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3S2/c1-12-2-4-13(5-3-12)8-19(28)26-20-27(17-10-32(29,30)11-18(17)31-20)14-6-7-16(22)15(9-14)21(23,24)25/h2-7,9,17-18H,8,10-11H2,1H3/b26-20-/t17-,18+/m1/s1.

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

N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide has a molecular weight of 502.97 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 39741401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).