4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid

C22H22N2O4S — CID 36688250

IUPAC4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-4-20-23-13-18(11-17(22(27)28)12-19-5-3-10-29-19)24(20)14-15-6-8-16(9-7-15)21(25)26/h3,5-11,13H,2,4,12,14H2,1H3,(H,25,26)(H,27,28)/b17-11+
InChIKeyKSMAIEAIMAVUHZ-GZTJUZNOSA-N
MW410.50 g/mol
LogP4.35
Rot. Bonds9

About 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid

4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid (PubChem CID 36688250) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid
PubChem CID36688250
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-4-20-23-13-18(11-17(22(27)28)12-19-5-3-10-29-19)24(20)14-15-6-8-16(9-7-15)21(25)26/h3,5-11,13H,2,4,12,14H2,1H3,(H,25,26)(H,27,28)/b17-11+
InChIKeyKSMAIEAIMAVUHZ-GZTJUZNOSA-N
XLogP4.35
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid (CID 36688250) is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid is CCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is KSMAIEAIMAVUHZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-4-20-23-13-18(11-17(22(27)28)12-19-5-3-10-29-19)24(20)14-15-6-8-16(9-7-15)21(25)26/h3,5-11,13H,2,4,12,14H2,1H3,(H,25,26)(H,27,28)/b17-11+.
What are the key properties of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 36688250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).