N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide

C19H17N3O5S — CID 43978932

About N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide

N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide (PubChem CID 43978932) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
• PubChem CID: 43978932
• Molecular Formula: C19H17N3O5S
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.09
• IUPAC Name: N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C19H17N3O5S/c1-3-21-14-9-15-16(27-7-6-26-15)10-17(14)28-19(21)20-18(23)12-5-4-11(2)13(8-12)22(24)25/h4-5,8-10H,3,6-7H2,1-2H3/b20-19-
• InChIKey: GMMMGCHVOAQWRX-VXPUYCOJSA-N
• XLogP: 3.45
• TPSA: 95.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide?

The IUPAC name of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide (CID 43978932) is N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide is CCn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide?

The InChIKey is GMMMGCHVOAQWRX-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-3-21-14-9-15-16(27-7-6-26-15)10-17(14)28-19(21)20-18(23)12-5-4-11(2)13(8-12)22(24)25/h4-5,8-10H,3,6-7H2,1-2H3/b20-19-.

What are the key properties of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide?

N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide has a molecular weight of 399.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 43978932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).