methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C21H21FN2O3S — CID 41343059

About methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41343059) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41343059
• Molecular Formula: C21H21FN2O3S
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.13
• IUPAC Name: methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cccc(F)c21
• InChI: InChI=1S/C21H21FN2O3S/c1-12-8-13(2)15(14(3)9-12)10-18(25)23-21-24(11-19(26)27-4)20-16(22)6-5-7-17(20)28-21/h5-9H,10-11H2,1-4H3/b23-21-
• InChIKey: FIYGKZQZGAUDSO-LNVKXUELSA-N
• XLogP: 3.61
• 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	400.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41343059) is methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cccc(F)c21.

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

The InChIKey is FIYGKZQZGAUDSO-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-12-8-13(2)15(14(3)9-12)10-18(25)23-21-24(11-19(26)27-4)20-16(22)6-5-7-17(20)28-21/h5-9H,10-11H2,1-4H3/b23-21-.

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

methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41343059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).