1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole

C21H17Cl2N3S — CID 6481293

IUPAC1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole
SMILESCSc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1
InChIInChI=1S/C21H17Cl2N3S/c1-27-16-5-2-14(3-6-16)18-11-25-12-19(18)21(26-9-8-24-13-26)17-7-4-15(22)10-20(17)23/h2-13,21,25H,1H3
InChIKeyFXVBCYIZDNNSCJ-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.54
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole

1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole (PubChem CID 6481293) has the molecular formula C21H17Cl2N3S and a molecular weight of 414.36 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole
PubChem CID6481293
Molecular FormulaC21H17Cl2N3S
Molecular Weight414.36 g/mol
Exact Mass413.05
IUPAC Name1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole
SMILESCSc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1
InChIInChI=1S/C21H17Cl2N3S/c1-27-16-5-2-14(3-6-16)18-11-25-12-19(18)21(26-9-8-24-13-26)17-7-4-15(22)10-20(17)23/h2-13,21,25H,1H3
InChIKeyFXVBCYIZDNNSCJ-UHFFFAOYSA-N
XLogP6.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole?
The IUPAC name of 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole (CID 6481293) is 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole is CSc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole?
The InChIKey is FXVBCYIZDNNSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3S/c1-27-16-5-2-14(3-6-16)18-11-25-12-19(18)21(26-9-8-24-13-26)17-7-4-15(22)10-20(17)23/h2-13,21,25H,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole?
1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole has a molecular weight of 414.36 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole is sourced from PubChem (CID 6481293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).