[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C23H22N2O7S — CID 33420129

About [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 33420129) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• PubChem CID: 33420129
• Molecular Formula: C23H22N2O7S
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.11
• IUPAC Name: [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• SMILES: COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(OC)c3c(c2)OCCO3)cs1
• InChI: InChI=1S/C23H22N2O7S/c1-28-17-6-4-3-5-16(17)25-20(26)11-21-24-15(13-33-21)12-32-23(27)14-9-18(29-2)22-19(10-14)30-7-8-31-22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,25,26)
• InChIKey: FWKFUUROMSAMSM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 33420129) is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

What is the SMILES notation for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The canonical SMILES for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(OC)c3c(c2)OCCO3)cs1.

What is the InChIKey of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The InChIKey is FWKFUUROMSAMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-28-17-6-4-3-5-16(17)25-20(26)11-21-24-15(13-33-21)12-32-23(27)14-9-18(29-2)22-19(10-14)30-7-8-31-22/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,25,26).

What are the key properties of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 33420129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).