N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

C31H23N3O4S — CID 44944142

About N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 44944142) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 44944142
• Molecular Formula: C31H23N3O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.14
• IUPAC Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C31H23N3O4S/c1-3-37-22-12-9-20(10-13-22)18-32-34(31-33-26-14-8-19(2)16-28(26)39-31)29(35)25-17-24-23-7-5-4-6-21(23)11-15-27(24)38-30(25)36/h4-18H,3H2,1-2H3/b32-18+
• InChIKey: AKVPMXSENTUAIB-KCSSXMTESA-N
• XLogP: 6.94
• TPSA: 85.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.94
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 44944142) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is CCOc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is AKVPMXSENTUAIB-KCSSXMTESA-N. The full InChI is InChI=1S/C31H23N3O4S/c1-3-37-22-12-9-20(10-13-22)18-32-34(31-33-26-14-8-19(2)16-28(26)39-31)29(35)25-17-24-23-7-5-4-6-21(23)11-15-27(24)38-30(25)36/h4-18H,3H2,1-2H3/b32-18+.

What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 44944142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).