ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C20H18F2N2O4S — CID 43940690

About ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940690) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43940690
• Molecular Formula: C20H18F2N2O4S
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.10
• IUPAC Name: ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C20H18F2N2O4S/c1-3-27-18(26)10-24-19-14(22)8-13(21)9-16(19)29-20(24)23-17(25)11-28-15-7-5-4-6-12(15)2/h4-9H,3,10-11H2,1-2H3/b23-20-
• InChIKey: FOYCUSZSEFUVBF-ATJXCDBQSA-N
• XLogP: 3.36
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940690) is ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)COc2ccccc2C)sc2cc(F)cc(F)c21.

What is the InChIKey of ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FOYCUSZSEFUVBF-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c1-3-27-18(26)10-24-19-14(22)8-13(21)9-16(19)29-20(24)23-17(25)11-28-15-7-5-4-6-12(15)2/h4-9H,3,10-11H2,1-2H3/b23-20-.

What are the key properties of ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 420.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).