4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol

C18H15N5O3 — CID 135897623

IUPAC4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C18H15N5O3/c19-17-16(18-21-11-3-1-2-4-12(11)22-18)15(26)9-23(17)20-8-10-5-6-13(24)14(25)7-10/h1-8,19,24-26H,9H2,(H,21,22)/b19-17-,20-8-
InChIKeyJZWRSIPEOCTFEX-JJRMVNKTSA-N
MW349.35 g/mol
LogP2.57
Rot. Bonds3

About 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol

4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135897623) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
PubChem CID135897623
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C18H15N5O3/c19-17-16(18-21-11-3-1-2-4-12(11)22-18)15(26)9-23(17)20-8-10-5-6-13(24)14(25)7-10/h1-8,19,24-26H,9H2,(H,21,22)/b19-17-,20-8-
InChIKeyJZWRSIPEOCTFEX-JJRMVNKTSA-N
XLogP2.57
TPSA128.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(1H-benzimidazol-2-yl)-1-(4-chloro-2-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135584855
4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 136746357
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-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135653480
4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 135587955
N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
CID 135437503
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
CID 135493443
4-(1,3-benzothiazol-2-yl)-1-[[4-(dimethylamino)phenyl]methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135420576
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723911

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol (CID 135897623) is 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C\c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is JZWRSIPEOCTFEX-JJRMVNKTSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-17-16(18-21-11-3-1-2-4-12(11)22-18)15(26)9-23(17)20-8-10-5-6-13(24)14(25)7-10/h1-8,19,24-26H,9H2,(H,21,22)/b19-17-,20-8-.
What are the key properties of 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol?
4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 349.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135897623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).