ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C19H22N4O5S — CID 16952470

About ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 16952470) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16952470
• Molecular Formula: C19H22N4O5S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.13
• IUPAC Name: ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C19H22N4O5S/c1-6-28-17(24)10-23-13-8-14(26-4)15(27-5)9-16(13)29-19(23)20-18(25)12-7-11(2)22(3)21-12/h7-9H,6,10H2,1-5H3/b20-19-
• InChIKey: CYBKLSLXZSCQLH-VXPUYCOJSA-N
• XLogP: 2.07
• TPSA: 96.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 16952470) is ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(OC)c(OC)cc21.

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

The InChIKey is CYBKLSLXZSCQLH-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-6-28-17(24)10-23-13-8-14(26-4)15(27-5)9-16(13)29-19(23)20-18(25)12-7-11(2)22(3)21-12/h7-9H,6,10H2,1-5H3/b20-19-.

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

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 418.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16952470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).