methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C20H19FN2O3S — CID 40697914

About methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40697914) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40697914
• Molecular Formula: C20H19FN2O3S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.11
• IUPAC Name: methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C20H19FN2O3S/c1-12-8-16-17(9-13(12)2)27-20(23(16)11-19(25)26-3)22-18(24)10-14-4-6-15(21)7-5-14/h4-9H,10-11H2,1-3H3/b22-20-
• InChIKey: ADXWCOVBWUMXCJ-XDOYNYLZSA-N
• XLogP: 3.30
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 40697914) is methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ADXWCOVBWUMXCJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-12-8-16-17(9-13(12)2)27-20(23(16)11-19(25)26-3)22-18(24)10-14-4-6-15(21)7-5-14/h4-9H,10-11H2,1-3H3/b22-20-.

What are the key properties of methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 386.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40697914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).