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

C18H14Cl2N2O3S — CID 43978227

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

N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43978227) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43978227
• Molecular Formula: C18H14Cl2N2O3S
• Molecular Weight: 409.29 g/mol
• Exact Mass: 408.01
• IUPAC Name: N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C18H14Cl2N2O3S/c1-2-22-16-11(20)7-10(19)8-15(16)26-18(22)21-17(23)14-9-24-12-5-3-4-6-13(12)25-14/h3-8,14H,2,9H2,1H3/b21-18-
• InChIKey: GNRBRODYFAPJOB-UZYVYHOESA-N
• XLogP: 4.30
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.29
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43978227) is N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc(Cl)cc(Cl)c21.

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

The InChIKey is GNRBRODYFAPJOB-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-2-22-16-11(20)7-10(19)8-15(16)26-18(22)21-17(23)14-9-24-12-5-3-4-6-13(12)25-14/h3-8,14H,2,9H2,1H3/b21-18-.

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

N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 409.29 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43978227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).