N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

C27H17N3O5S — CID 44945530

About N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 44945530) has the molecular formula C27H17N3O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 44945530
• Molecular Formula: C27H17N3O5S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.09
• IUPAC Name: N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1
• InChI: InChI=1S/C27H17N3O5S/c1-33-17-9-10-22-24(13-17)36-27(29-22)30(28-15-18-6-4-12-34-18)25(31)21-14-20-19-7-3-2-5-16(19)8-11-23(20)35-26(21)32/h2-15H,1H3/b28-15+
• InChIKey: BCTOROKBHDEKNS-RWPZCVJISA-N
• XLogP: 5.84
• TPSA: 98.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 44945530) is N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

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

The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is COc1ccc2nc(N(/N=C/c3ccco3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1.

What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is BCTOROKBHDEKNS-RWPZCVJISA-N. The full InChI is InChI=1S/C27H17N3O5S/c1-33-17-9-10-22-24(13-17)36-27(29-22)30(28-15-18-6-4-12-34-18)25(31)21-14-20-19-7-3-2-5-16(19)8-11-23(20)35-26(21)32/h2-15H,1H3/b28-15+.

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

N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 44945530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).