N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C24H21N5O6 — CID 126206335

IUPACN-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3cc(C)n(NC(=O)c4ccccc4)c3C)oc12
InChIInChI=1S/C24H21N5O6/c1-14-9-18(15(2)28(14)27-23(30)16-7-5-4-6-8-16)13-25-26-24(31)21-11-17-10-19(29(32)33)12-20(34-3)22(17)35-21/h4-13H,1-3H3,(H,26,31)(H,27,30)/b25-13-
InChIKeyGZUPKKJYCPNVBG-MXAYSNPKSA-N
MW475.46 g/mol
LogP3.92
Rot. Bonds7

About N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126206335) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126206335
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC NameN-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3cc(C)n(NC(=O)c4ccccc4)c3C)oc12
InChIInChI=1S/C24H21N5O6/c1-14-9-18(15(2)28(14)27-23(30)16-7-5-4-6-8-16)13-25-26-24(31)21-11-17-10-19(29(32)33)12-20(34-3)22(17)35-21/h4-13H,1-3H3,(H,26,31)(H,27,30)/b25-13-
InChIKeyGZUPKKJYCPNVBG-MXAYSNPKSA-N
XLogP3.92
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3895433
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126098927
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126226008
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126101698
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 50866649
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126017896
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126091936
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126024214
7-methoxy-5-nitro-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50858257

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 126206335) is N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3cc(C)n(NC(=O)c4ccccc4)c3C)oc12.
What is the InChIKey of N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is GZUPKKJYCPNVBG-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-14-9-18(15(2)28(14)27-23(30)16-7-5-4-6-8-16)13-25-26-24(31)21-11-17-10-19(29(32)33)12-20(34-3)22(17)35-21/h4-13H,1-3H3,(H,26,31)(H,27,30)/b25-13-.
What are the key properties of N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 475.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126206335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).