N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H20N2O5S — CID 7153029

About N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 7153029) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 7153029
• Molecular Formula: C20H20N2O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.11
• IUPAC Name: N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cccc(OC)c21
• InChI: InChI=1S/C20H20N2O5S/c1-24-9-8-22-18-15(25-2)4-3-5-17(18)28-20(22)21-19(23)13-6-7-14-16(12-13)27-11-10-26-14/h3-7,12H,8-11H2,1-2H3/b21-20-
• InChIKey: FWFZDRSJOILWDH-MRCUWXFGSA-N
• XLogP: 2.87
• TPSA: 71.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 7153029) is N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cccc(OC)c21.

What is the InChIKey of N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is FWFZDRSJOILWDH-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-24-9-8-22-18-15(25-2)4-3-5-17(18)28-20(22)21-19(23)13-6-7-14-16(12-13)27-11-10-26-14/h3-7,12H,8-11H2,1-2H3/b21-20-.

What are the key properties of N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 7153029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).