4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid

C23H24N2O5S — CID 14952929

IUPAC4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C23H24N2O5S/c1-2-3-6-21-24-13-17(11-16(22(27)28)12-18-5-4-9-31-18)25(21)14-15-7-8-19(23(29)30)20(26)10-15/h4-5,7-11,13,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
InChIKeyNAXATXQGKODINZ-LFIBNONCSA-N
MW440.52 g/mol
LogP4.45
Rot. Bonds10

About 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid

4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid (PubChem CID 14952929) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid
PubChem CID14952929
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C23H24N2O5S/c1-2-3-6-21-24-13-17(11-16(22(27)28)12-18-5-4-9-31-18)25(21)14-15-7-8-19(23(29)30)20(26)10-15/h4-5,7-11,13,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+
InChIKeyNAXATXQGKODINZ-LFIBNONCSA-N
XLogP4.45
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Eprosartan Mesylate
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SB-203220
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CID 9984181
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
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4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-3-chloro-benzoic acid
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CID 14952951
4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952960
4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10030062

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid (CID 14952929) is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid?
The InChIKey is NAXATXQGKODINZ-LFIBNONCSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-2-3-6-21-24-13-17(11-16(22(27)28)12-18-5-4-9-31-18)25(21)14-15-7-8-19(23(29)30)20(26)10-15/h4-5,7-11,13,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)/b16-11+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid?
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 14952929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).