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

C23H24N2O7S — CID 43940151

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

methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 43940151) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43940151
• Molecular Formula: C23H24N2O7S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.13
• IUPAC Name: methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCCO4)cc1OCC
• InChI: InChI=1S/C23H24N2O7S/c1-4-29-16-7-6-14(10-17(16)30-5-2)22(27)24-23-25(13-21(26)28-3)15-11-18-19(12-20(15)33-23)32-9-8-31-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3/b24-23-
• InChIKey: PQEJVEZPPIUPEI-VHXPQNKSSA-N
• XLogP: 3.19
• TPSA: 97.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 43940151) is methyl 2-[2-(3,4-diethoxybenzoyl)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-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCCO4)cc1OCC.

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

The InChIKey is PQEJVEZPPIUPEI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-4-29-16-7-6-14(10-17(16)30-5-2)22(27)24-23-25(13-21(26)28-3)15-11-18-19(12-20(15)33-23)32-9-8-31-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3/b24-23-.

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

methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 472.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).