N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C21H16N2O2S — CID 6876331

IUPACN-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCSc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C21H16N2O2S/c1-26-16-9-6-14(7-10-16)13-22-23-21(24)20-12-18-17-5-3-2-4-15(17)8-11-19(18)25-20/h2-13H,1H3,(H,23,24)/b22-13+
InChIKeyWNPWXTUDMLSIFX-LPYMAVHISA-N
MW360.44 g/mol
LogP5.07
Rot. Bonds4

About N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 6876331) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID6876331
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCSc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C21H16N2O2S/c1-26-16-9-6-14(7-10-16)13-22-23-21(24)20-12-18-17-5-3-2-4-15(17)8-11-19(18)25-20/h2-13H,1H3,(H,23,24)/b22-13+
InChIKeyWNPWXTUDMLSIFX-LPYMAVHISA-N
XLogP5.07
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876463
copper N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzo[e][1]benzofuran-2-carboxamide
CID 86575254
2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 1231185
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003029
N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 136665645

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 6876331) is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is CSc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1.
What is the InChIKey of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is WNPWXTUDMLSIFX-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-26-16-9-6-14(7-10-16)13-22-23-21(24)20-12-18-17-5-3-2-4-15(17)8-11-19(18)25-20/h2-13H,1H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 6876331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).