N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H16BrN3O5S — CID 44942646

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 44942646) has the molecular formula C26H16BrN3O5S and a molecular weight of 562.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 44942646
• Molecular Formula: C26H16BrN3O5S
• Molecular Weight: 562.40 g/mol
• Exact Mass: 561.00
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: O=C(c1ccc2c(c1)OCCO2)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C26H16BrN3O5S/c27-17-6-7-19-23(12-17)36-26(29-19)30(25(32)15-5-8-21-22(11-15)34-10-9-33-21)28-13-16-14-35-20-4-2-1-3-18(20)24(16)31/h1-8,11-14H,9-10H2/b28-13+
• InChIKey: NZQKZSIKJGBGOQ-XODNFHPESA-N
• XLogP: 5.62
• TPSA: 94.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.40
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 44942646) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(c1ccc2c(c1)OCCO2)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is NZQKZSIKJGBGOQ-XODNFHPESA-N. The full InChI is InChI=1S/C26H16BrN3O5S/c27-17-6-7-19-23(12-17)36-26(29-19)30(25(32)15-5-8-21-22(11-15)34-10-9-33-21)28-13-16-14-35-20-4-2-1-3-18(20)24(16)31/h1-8,11-14H,9-10H2/b28-13+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 562.40 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 44942646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).