ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C24H26N2O5S — CID 41362735

About ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41362735) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41362735
• Molecular Formula: C24H26N2O5S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C24H26N2O5S/c1-4-29-23(28)14-26-18-12-19-20(31-10-9-30-19)13-21(18)32-24(26)25-22(27)11-16-5-7-17(8-6-16)15(2)3/h5-8,12-13,15H,4,9-11,14H2,1-3H3/b25-24-
• InChIKey: LIPGIUHXSLIVSQ-IZHYLOQSSA-N
• XLogP: 3.83
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41362735) is ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is LIPGIUHXSLIVSQ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-4-29-23(28)14-26-18-12-19-20(31-10-9-30-19)13-21(18)32-24(26)25-22(27)11-16-5-7-17(8-6-16)15(2)3/h5-8,12-13,15H,4,9-11,14H2,1-3H3/b25-24-.

What are the key properties of ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 454.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(4-propan-2-ylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41362735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).