N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H20N2O4S — CID 4080829

About N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4080829) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 4080829
• Molecular Formula: C20H20N2O4S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.11
• IUPAC Name: N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CCOc1cccc2s/c(=N\C(=O)c3ccc4c(c3)OCCO4)n(CC)c12
• InChI: InChI=1S/C20H20N2O4S/c1-3-22-18-15(24-4-2)6-5-7-17(18)27-20(22)21-19(23)13-8-9-14-16(12-13)26-11-10-25-14/h5-9,12H,3-4,10-11H2,1-2H3/b21-20-
• InChIKey: YKGAOFJJTXXKHW-MRCUWXFGSA-N
• XLogP: 3.63
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4080829) is N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1cccc2s/c(=N\C(=O)c3ccc4c(c3)OCCO4)n(CC)c12.

What is the InChIKey of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is YKGAOFJJTXXKHW-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-22-18-15(24-4-2)6-5-7-17(18)27-20(22)21-19(23)13-8-9-14-16(12-13)26-11-10-25-14/h5-9,12H,3-4,10-11H2,1-2H3/b21-20-.

What are the key properties of N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4080829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).