ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C21H19F3N2O5S — CID 43979522

About ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979522) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979522
• Molecular Formula: C21H19F3N2O5S
• Molecular Weight: 468.45 g/mol
• Exact Mass: 468.10
• IUPAC Name: ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(F)(F)F)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C21H19F3N2O5S/c1-4-31-18(27)11-26-14-9-15(29-2)16(30-3)10-17(14)32-20(26)25-19(28)12-5-7-13(8-6-12)21(22,23)24/h5-10H,4,11H2,1-3H3/b25-20-
• InChIKey: AUXJCEZXODPKKV-QQTULTPQSA-N
• XLogP: 4.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43979522) is ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(F)(F)F)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is AUXJCEZXODPKKV-QQTULTPQSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-4-31-18(27)11-26-14-9-15(29-2)16(30-3)10-17(14)32-20(26)25-19(28)12-5-7-13(8-6-12)21(22,23)24/h5-10H,4,11H2,1-3H3/b25-20-.

What are the key properties of ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 468.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).