2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid

C15H15N5O4 — CID 90837882

IUPAC2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(C=CCNc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C15H15N5O4/c21-12(22)8-20-13(23)11(19-15(20)24)6-3-7-16-14-17-9-4-1-2-5-10(9)18-14/h1-6,23H,7-8H2,(H,19,24)(H,21,22)(H2,16,17,18)
InChIKeyPGUOMGPRTPGZIZ-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.97
Rot. Bonds6

About 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid

2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid (PubChem CID 90837882) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid
PubChem CID90837882
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(C=CCNc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C15H15N5O4/c21-12(22)8-20-13(23)11(19-15(20)24)6-3-7-16-14-17-9-4-1-2-5-10(9)18-14/h1-6,23H,7-8H2,(H,19,24)(H,21,22)(H2,16,17,18)
InChIKeyPGUOMGPRTPGZIZ-UHFFFAOYSA-N
XLogP0.97
TPSA136.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid (CID 90837882) is 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(C=CCNc2nc3ccccc3[nH]2)[nH]c1=O.
What is the InChIKey of 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid?
The InChIKey is PGUOMGPRTPGZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c21-12(22)8-20-13(23)11(19-15(20)24)6-3-7-16-14-17-9-4-1-2-5-10(9)18-14/h1-6,23H,7-8H2,(H,19,24)(H,21,22)(H2,16,17,18).
What are the key properties of 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid?
2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid has a molecular weight of 329.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid is sourced from PubChem (CID 90837882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).