3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide

C18H16IN3O2 — CID 126002547

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccc(I)o2)c1
InChIInChI=1S/C18H16IN3O2/c1-12-6-7-13(2)22(12)15-5-3-4-14(10-15)18(23)21-20-11-16-8-9-17(19)24-16/h3-11H,1-2H3,(H,21,23)/b20-11-
InChIKeyCAZBHDGCULCXLF-JAIQZWGSSA-N
MW433.25 g/mol
LogP4.06
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide

3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide (PubChem CID 126002547) has the molecular formula C18H16IN3O2 and a molecular weight of 433.25 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
PubChem CID126002547
Molecular FormulaC18H16IN3O2
Molecular Weight433.25 g/mol
Exact Mass433.03
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccc(I)o2)c1
InChIInChI=1S/C18H16IN3O2/c1-12-6-7-13(2)22(12)15-5-3-4-14(10-15)18(23)21-20-11-16-8-9-17(19)24-16/h3-11H,1-2H3,(H,21,23)/b20-11-
InChIKeyCAZBHDGCULCXLF-JAIQZWGSSA-N
XLogP4.06
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137045218
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857574
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126115211
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
N-[(5-iodofuran-2-yl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 1244708
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 126017775
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5404639
N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-3-pyrrol-1-ylbenzamide
CID 50855888
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126233765

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide (CID 126002547) is 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccc(I)o2)c1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide?
The InChIKey is CAZBHDGCULCXLF-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H16IN3O2/c1-12-6-7-13(2)22(12)15-5-3-4-14(10-15)18(23)21-20-11-16-8-9-17(19)24-16/h3-11H,1-2H3,(H,21,23)/b20-11-.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide has a molecular weight of 433.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 126002547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).