methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate

C20H16F2N2O4S — CID 19044289

About methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate

methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 19044289) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
• PubChem CID: 19044289
• Molecular Formula: C20H16F2N2O4S
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.08
• IUPAC Name: methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
• SMILES: COC(=O)CC1Oc2cccc(C)c2N(Cc2nc3ccc(F)c(F)c3s2)C1=O
• InChI: InChI=1S/C20H16F2N2O4S/c1-10-4-3-5-13-18(10)24(20(26)14(28-13)8-16(25)27-2)9-15-23-12-7-6-11(21)17(22)19(12)29-15/h3-7,14H,8-9H2,1-2H3
• InChIKey: BJFFLJWVSPHWPT-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?

The IUPAC name of methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 19044289) is methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?

The canonical SMILES for methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate is COC(=O)CC1Oc2cccc(C)c2N(Cc2nc3ccc(F)c(F)c3s2)C1=O.

What is the InChIKey of methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?

The InChIKey is BJFFLJWVSPHWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c1-10-4-3-5-13-18(10)24(20(26)14(28-13)8-16(25)27-2)9-15-23-12-7-6-11(21)17(22)19(12)29-15/h3-7,14H,8-9H2,1-2H3.

What are the key properties of methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?

methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 418.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-5-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 19044289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).