methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C20H19FN2O4S — CID 43980212

About methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980212) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43980212
• Molecular Formula: C20H19FN2O4S
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.10
• IUPAC Name: methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C20H19FN2O4S/c1-12-8-15-17(9-13(12)2)28-20(23(15)10-19(25)26-3)22-18(24)11-27-16-7-5-4-6-14(16)21/h4-9H,10-11H2,1-3H3/b22-20-
• InChIKey: FOJSLJOSKSUIQP-XDOYNYLZSA-N
• XLogP: 3.14
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43980212) is methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C)c(C)cc21.

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

The InChIKey is FOJSLJOSKSUIQP-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-12-8-15-17(9-13(12)2)28-20(23(15)10-19(25)26-3)22-18(24)11-27-16-7-5-4-6-14(16)21/h4-9H,10-11H2,1-3H3/b22-20-.

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

methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 402.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).