N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide

C22H12BrN3O4S — CID 44941845

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide (PubChem CID 44941845) has the molecular formula C22H12BrN3O4S and a molecular weight of 494.33 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide
• PubChem CID: 44941845
• Molecular Formula: C22H12BrN3O4S
• Molecular Weight: 494.33 g/mol
• Exact Mass: 492.97
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide
• SMILES: O=C(c1cc2ccccc2oc1=O)N(/N=C/c1ccco1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H12BrN3O4S/c23-14-7-8-17-19(11-14)31-22(25-17)26(24-12-15-5-3-9-29-15)20(27)16-10-13-4-1-2-6-18(13)30-21(16)28/h1-12H/b24-12+
• InChIKey: XRCXKNHJRAZXSA-WYMPLXKRSA-N
• XLogP: 5.44
• TPSA: 88.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.33
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide (CID 44941845) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(/N=C/c1ccco1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide?

The InChIKey is XRCXKNHJRAZXSA-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H12BrN3O4S/c23-14-7-8-17-19(11-14)31-22(25-17)26(24-12-15-5-3-9-29-15)20(27)16-10-13-4-1-2-6-18(13)30-21(16)28/h1-12H/b24-12+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide has a molecular weight of 494.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 44941845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).