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

C21H18ClF3N2O4S2 — CID 43838301

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

N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide (PubChem CID 43838301) has the molecular formula C21H18ClF3N2O4S2 and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 43838301
• Molecular Formula: C21H18ClF3N2O4S2
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.03
• IUPAC Name: N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C21H18ClF3N2O4S2/c1-31-17-5-3-2-4-12(17)8-19(28)26-20-27(16-10-33(29,30)11-18(16)32-20)15-9-13(21(23,24)25)6-7-14(15)22/h2-7,9,16,18H,8,10-11H2,1H3/b26-20-
• InChIKey: WKIKTHZBFIZFFM-QOMWVZHYSA-N
• XLogP: 4.21
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	4.21
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-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide (CID 43838301) is N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is WKIKTHZBFIZFFM-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4S2/c1-31-17-5-3-2-4-12(17)8-19(28)26-20-27(16-10-33(29,30)11-18(16)32-20)15-9-13(21(23,24)25)6-7-14(15)22/h2-7,9,16,18H,8,10-11H2,1H3/b26-20-.

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

N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide has a molecular weight of 518.97 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 43838301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).