ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C20H18F2N2O3S — CID 41102509

About ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41102509) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41102509
• Molecular Formula: C20H18F2N2O3S
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.10
• IUPAC Name: ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C20H18F2N2O3S/c1-4-27-17(25)10-24-15-8-11(2)12(3)9-16(15)28-20(24)23-19(26)18-13(21)6-5-7-14(18)22/h5-9H,4,10H2,1-3H3/b23-20-
• InChIKey: LUSKBXZVJQARQM-ATJXCDBQSA-N
• XLogP: 3.90
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41102509) is ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C)c(C)cc21.

What is the InChIKey of ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is LUSKBXZVJQARQM-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-4-27-17(25)10-24-15-8-11(2)12(3)9-16(15)28-20(24)23-19(26)18-13(21)6-5-7-14(18)22/h5-9H,4,10H2,1-3H3/b23-20-.

What are the key properties of ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 404.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41102509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).