methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C15H11F2N3O4S — CID 16953925

About methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16953925) has the molecular formula C15H11F2N3O4S and a molecular weight of 367.33 g/mol. Its IUPAC name is methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16953925
• Molecular Formula: C15H11F2N3O4S
• Molecular Weight: 367.33 g/mol
• Exact Mass: 367.04
• IUPAC Name: methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(C)on2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C15H11F2N3O4S/c1-7-3-10(19-24-7)14(22)18-15-20(6-12(21)23-2)13-9(17)4-8(16)5-11(13)25-15/h3-5H,6H2,1-2H3/b18-15-
• InChIKey: HYCLFNUUTAKABX-SDXDJHTJSA-N
• XLogP: 2.19
• TPSA: 86.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.33
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16953925) is methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(C)on2)sc2cc(F)cc(F)c21.

What is the InChIKey of methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is HYCLFNUUTAKABX-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H11F2N3O4S/c1-7-3-10(19-24-7)14(22)18-15-20(6-12(21)23-2)13-9(17)4-8(16)5-11(13)25-15/h3-5H,6H2,1-2H3/b18-15-.

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

methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 367.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16953925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).