ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C19H22N4O4S — CID 43980424

About ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980424) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43980424
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C19H22N4O4S/c1-6-27-16(24)10-23-14-7-11(2)12(3)8-15(14)28-19(23)20-17(25)13-9-22(4)21-18(13)26-5/h7-9H,6,10H2,1-5H3/b20-19-
• InChIKey: OEFOYNRLDBIVNK-VXPUYCOJSA-N
• XLogP: 2.37
• TPSA: 87.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43980424) is ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc(C)c(C)cc21.

What is the InChIKey of ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is OEFOYNRLDBIVNK-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-6-27-16(24)10-23-14-7-11(2)12(3)8-15(14)28-19(23)20-17(25)13-9-22(4)21-18(13)26-5/h7-9H,6,10H2,1-5H3/b20-19-.

What are the key properties of ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 402.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).