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

C30H20BrN3O4S — CID 44941662

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 44941662) has the molecular formula C30H20BrN3O4S and a molecular weight of 598.48 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 44941662
• Molecular Formula: C30H20BrN3O4S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 597.04
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2cc3c(ccc4ccccc43)oc2=O)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C30H20BrN3O4S/c1-2-37-21-11-7-18(8-12-21)17-32-34(30-33-25-13-10-20(31)15-27(25)39-30)28(35)24-16-23-22-6-4-3-5-19(22)9-14-26(23)38-29(24)36/h3-17H,2H2,1H3/b32-17+
• InChIKey: NZJDPFMARZDKFM-VTNSRFBWSA-N
• XLogP: 7.40
• 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	598.48
LogP ≤ 5	7.40
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-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide (CID 44941662) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide.

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

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

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

The InChIKey is NZJDPFMARZDKFM-VTNSRFBWSA-N. The full InChI is InChI=1S/C30H20BrN3O4S/c1-2-37-21-11-7-18(8-12-21)17-32-34(30-33-25-13-10-20(31)15-27(25)39-30)28(35)24-16-23-22-6-4-3-5-19(22)9-14-26(23)38-29(24)36/h3-17H,2H2,1H3/b32-17+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 598.48 g/mol, XLogP of 7.40, 6 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)-(4-ethoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 44941662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).