methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C19H17FN2O5S — CID 40508978

About methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 40508978) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40508978
• Molecular Formula: C19H17FN2O5S
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.08
• IUPAC Name: methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C19H17FN2O5S/c1-25-14-8-13-16(9-15(14)26-2)28-19(22(13)10-17(23)27-3)21-18(24)11-6-4-5-7-12(11)20/h4-9H,10H2,1-3H3/b21-19-
• InChIKey: CPNLCHOMVWNVIT-VZCXRCSSSA-N
• XLogP: 2.77
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 40508978) is methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2F)sc2cc(OC)c(OC)cc21.

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

The InChIKey is CPNLCHOMVWNVIT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-25-14-8-13-16(9-15(14)26-2)28-19(22(13)10-17(23)27-3)21-18(24)11-6-4-5-7-12(11)20/h4-9H,10H2,1-3H3/b21-19-.

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

methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 404.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40508978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).