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

C19H22N4O3S — CID 16952449

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

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16952449) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16952449
• Molecular Formula: C19H22N4O3S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.14
• IUPAC Name: ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(CC)ccc21
• InChI: InChI=1S/C19H22N4O3S/c1-5-13-7-8-15-16(10-13)27-19(23(15)11-17(24)26-6-2)20-18(25)14-9-12(3)22(4)21-14/h7-10H,5-6,11H2,1-4H3/b20-19-
• InChIKey: ZZUWXIQSDBGBNF-VXPUYCOJSA-N
• XLogP: 2.61
• TPSA: 78.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (CID 16952449) is ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(CC)ccc21.

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

The InChIKey is ZZUWXIQSDBGBNF-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-5-13-7-8-15-16(10-13)27-19(23(15)11-17(24)26-6-2)20-18(25)14-9-12(3)22(4)21-14/h7-10H,5-6,11H2,1-4H3/b20-19-.

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

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 386.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16952449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).