N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide

C18H15N5O2 — CID 135437503

IUPACN-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)c1ccccc1
InChIInChI=1S/C18H15N5O2/c19-16-15(17-20-12-8-4-5-9-13(12)21-17)14(24)10-23(16)22-18(25)11-6-2-1-3-7-11/h1-9,19,24H,10H2,(H,20,21)(H,22,25)/b19-16-
InChIKeyMTMLCAMSNVHKHP-MNDPQUGUSA-N
MW333.35 g/mol
LogP2.47
Rot. Bonds3

About N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide

N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide (PubChem CID 135437503) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
PubChem CID135437503
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC NameN-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)c1ccccc1
InChIInChI=1S/C18H15N5O2/c19-16-15(17-20-12-8-4-5-9-13(12)21-17)14(24)10-23(16)22-18(25)11-6-2-1-3-7-11/h1-9,19,24H,10H2,(H,20,21)(H,22,25)/b19-16-
InChIKeyMTMLCAMSNVHKHP-MNDPQUGUSA-N
XLogP2.47
TPSA105.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
CID 135507114
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
CID 135533998
4-(1H-benzimidazol-2-yl)-1-[(2R)-butan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135777981
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-(1H-benzimidazol-2-yl)-1-(4-chloro-2-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135584855
N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide
CID 137242458
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
CID 135493443
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
CID 135897623

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide (CID 135437503) is N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide?
The InChIKey is MTMLCAMSNVHKHP-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-16-15(17-20-12-8-4-5-9-13(12)21-17)14(24)10-23(16)22-18(25)11-6-2-1-3-7-11/h1-9,19,24H,10H2,(H,20,21)(H,22,25)/b19-16-.
What are the key properties of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide?
N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide has a molecular weight of 333.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide is sourced from PubChem (CID 135437503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).