methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C26H22N2O5S — CID 41006673

About methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006673) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006673
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C26H22N2O5S/c1-31-24(29)16-28-20-14-21-22(33-12-11-32-21)15-23(20)34-26(28)27-25(30)19-9-7-18(8-10-19)13-17-5-3-2-4-6-17/h2-10,14-15H,11-13,16H2,1H3/b27-26-
• InChIKey: GCTDJVGFYKZFLE-RQZHXJHFSA-N
• XLogP: 3.98
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006673) is methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is GCTDJVGFYKZFLE-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-31-24(29)16-28-20-14-21-22(33-12-11-32-21)15-23(20)34-26(28)27-25(30)19-9-7-18(8-10-19)13-17-5-3-2-4-6-17/h2-10,14-15H,11-13,16H2,1H3/b27-26-.

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

methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 474.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).