5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

C22H21ClN6S — CID 19802833

IUPAC5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCC/C=C/c1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H21ClN6S/c1-2-3-10-21-24-14-18(29(21)15-16-7-4-5-9-20(16)23)12-17(22-25-27-28-26-22)13-19-8-6-11-30-19/h3-12,14H,2,13,15H2,1H3,(H,25,26,27,28)/b10-3+,17-12+
InChIKeyRSJMMPKSXAUECQ-IFHAPSOCSA-N
MW436.97 g/mol
LogP5.37
Rot. Bonds8

About 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (PubChem CID 19802833) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
PubChem CID19802833
Molecular FormulaC22H21ClN6S
Molecular Weight436.97 g/mol
Exact Mass436.12
IUPAC Name5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCC/C=C/c1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H21ClN6S/c1-2-3-10-21-24-14-18(29(21)15-16-7-4-5-9-20(16)23)12-17(22-25-27-28-26-22)13-19-8-6-11-30-19/h3-12,14H,2,13,15H2,1H3,(H,25,26,27,28)/b10-3+,17-12+
InChIKeyRSJMMPKSXAUECQ-IFHAPSOCSA-N
XLogP5.37
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The IUPAC name of 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (CID 19802833) is 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is CC/C=C/c1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl.
What is the InChIKey of 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The InChIKey is RSJMMPKSXAUECQ-IFHAPSOCSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-2-3-10-21-24-14-18(29(21)15-16-7-4-5-9-20(16)23)12-17(22-25-27-28-26-22)13-19-8-6-11-30-19/h3-12,14H,2,13,15H2,1H3,(H,25,26,27,28)/b10-3+,17-12+.
What are the key properties of 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole has a molecular weight of 436.97 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[2-[(E)-but-1-enyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is sourced from PubChem (CID 19802833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).