methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C20H17FN2O6S — CID 43939751

About methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 43939751) has the molecular formula C20H17FN2O6S and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 43939751
• Molecular Formula: C20H17FN2O6S
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.08
• IUPAC Name: methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)Cn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C20H17FN2O6S/c1-27-18(25)10-23-14-8-7-12(19(26)28-2)9-16(14)30-20(23)22-17(24)11-29-15-6-4-3-5-13(15)21/h3-9H,10-11H2,1-2H3/b22-20-
• InChIKey: HUNSUQAQKQJGJU-XDOYNYLZSA-N
• XLogP: 2.31
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 43939751) is methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is HUNSUQAQKQJGJU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17FN2O6S/c1-27-18(25)10-23-14-8-7-12(19(26)28-2)9-16(14)30-20(23)22-17(24)11-29-15-6-4-3-5-13(15)21/h3-9H,10-11H2,1-2H3/b22-20-.

What are the key properties of methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43939751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).