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

C17H17N3O5S — CID 16880052

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

methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16880052) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16880052
• Molecular Formula: C17H17N3O5S
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.09
• IUPAC Name: methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(C)no1)n2CC(=O)OC
• InChI: InChI=1S/C17H17N3O5S/c1-4-24-11-5-6-12-14(8-11)26-17(20(12)9-15(21)23-3)18-16(22)13-7-10(2)19-25-13/h5-8H,4,9H2,1-3H3/b18-17-
• InChIKey: YISPFVCBVNNUOW-ZCXUNETKSA-N
• XLogP: 2.31
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
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-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16880052) is methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(C)no1)n2CC(=O)OC.

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

The InChIKey is YISPFVCBVNNUOW-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-4-24-11-5-6-12-14(8-11)26-17(20(12)9-15(21)23-3)18-16(22)13-7-10(2)19-25-13/h5-8H,4,9H2,1-3H3/b18-17-.

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

methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 375.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16880052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).