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

C18H14ClFN2O3S — CID 43940990

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

methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940990) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43940990
• Molecular Formula: C18H14ClFN2O3S
• Molecular Weight: 392.84 g/mol
• Exact Mass: 392.04
• IUPAC Name: methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccccc2Cl)sc2cc(F)ccc21
• InChI: InChI=1S/C18H14ClFN2O3S/c1-25-17(24)10-22-14-7-6-12(20)9-15(14)26-18(22)21-16(23)8-11-4-2-3-5-13(11)19/h2-7,9H,8,10H2,1H3/b21-18-
• InChIKey: YDUBPRVUIDKWCF-UZYVYHOESA-N
• XLogP: 3.34
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.84
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 43940990) is methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccccc2Cl)sc2cc(F)ccc21.

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

The InChIKey is YDUBPRVUIDKWCF-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14ClFN2O3S/c1-25-17(24)10-22-14-7-6-12(20)9-15(14)26-18(22)21-16(23)8-11-4-2-3-5-13(11)19/h2-7,9H,8,10H2,1H3/b21-18-.

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

methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 392.84 g/mol, XLogP of 3.34, 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-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).