N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

C29H22FN3O3S — CID 44942945

IUPACN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2cccc(Oc3ccccc3)c2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C29H22FN3O3S/c1-2-35-23-14-11-20(12-15-23)19-31-33(29-32-26-16-13-22(30)18-27(26)37-29)28(34)21-7-6-10-25(17-21)36-24-8-4-3-5-9-24/h3-19H,2H2,1H3/b31-19+
InChIKeyBPBSTTSNYDPFCZ-ZCTHSVRISA-N
MW511.58 g/mol
LogP7.31
Rot. Bonds8

About N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (PubChem CID 44942945) has the molecular formula C29H22FN3O3S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
PubChem CID44942945
Molecular FormulaC29H22FN3O3S
Molecular Weight511.58 g/mol
Exact Mass511.14
IUPAC NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2cccc(Oc3ccccc3)c2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C29H22FN3O3S/c1-2-35-23-14-11-20(12-15-23)19-31-33(29-32-26-16-13-22(30)18-27(26)37-29)28(34)21-7-6-10-25(17-21)36-24-8-4-3-5-9-24/h3-19H,2H2,1H3/b31-19+
InChIKeyBPBSTTSNYDPFCZ-ZCTHSVRISA-N
XLogP7.31
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942750
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44942947
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 44942918
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942903
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (CID 44942945) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.
What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is CCOc1ccc(/C=N/N(C(=O)c2cccc(Oc3ccccc3)c2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
The InChIKey is BPBSTTSNYDPFCZ-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H22FN3O3S/c1-2-35-23-14-11-20(12-15-23)19-31-33(29-32-26-16-13-22(30)18-27(26)37-29)28(34)21-7-6-10-25(17-21)36-24-8-4-3-5-9-24/h3-19H,2H2,1H3/b31-19+.
What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide has a molecular weight of 511.58 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is sourced from PubChem (CID 44942945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).