methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C22H22N2O6S — CID 16913081

About methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 16913081) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 16913081
• Molecular Formula: C22H22N2O6S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.12
• IUPAC Name: methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C22H22N2O6S/c1-13-4-5-16(27-2)14(8-13)9-20(25)23-22-24(12-21(26)28-3)15-10-17-18(11-19(15)31-22)30-7-6-29-17/h4-5,8,10-11H,6-7,9,12H2,1-3H3/b23-22-
• InChIKey: XZTHETBSOBBGIT-FCQUAONHSA-N
• XLogP: 2.63
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 16913081) is methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]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-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is XZTHETBSOBBGIT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13-4-5-16(27-2)14(8-13)9-20(25)23-22-24(12-21(26)28-3)15-10-17-18(11-19(15)31-22)30-7-6-29-17/h4-5,8,10-11H,6-7,9,12H2,1-3H3/b23-22-.

What are the key properties of methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 442.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 16913081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).