1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

C17H12ClFN4O2 — CID 136724627

IUPAC1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(F)cc3[nH]2)=C(O)CN1c1cc(Cl)ccc1O
InChIInChI=1S/C17H12ClFN4O2/c18-8-1-4-13(24)12(5-8)23-7-14(25)15(16(23)20)17-21-10-3-2-9(19)6-11(10)22-17/h1-6,20,24-25H,7H2,(H,21,22)/b20-16-
InChIKeyNOWCDDKORXYWNI-SILNSSARSA-N
MW358.76 g/mol
LogP3.83
Rot. Bonds2

About 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136724627) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID136724627
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(F)cc3[nH]2)=C(O)CN1c1cc(Cl)ccc1O
InChIInChI=1S/C17H12ClFN4O2/c18-8-1-4-13(24)12(5-8)23-7-14(25)15(16(23)20)17-21-10-3-2-9(19)6-11(10)22-17/h1-6,20,24-25H,7H2,(H,21,22)/b20-16-
InChIKeyNOWCDDKORXYWNI-SILNSSARSA-N
XLogP3.83
TPSA96.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 136724627) is 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(F)cc3[nH]2)=C(O)CN1c1cc(Cl)ccc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is NOWCDDKORXYWNI-SILNSSARSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-8-1-4-13(24)12(5-8)23-7-14(25)15(16(23)20)17-21-10-3-2-9(19)6-11(10)22-17/h1-6,20,24-25H,7H2,(H,21,22)/b20-16-.
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 358.76 g/mol, XLogP of 3.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136724627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).