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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Related Compounds

1-[(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)-1H-pyrrol-3-yl]methyl]imidazole
CID 155561094
1-[(2,4-dichlorophenyl)-(4-naphthalen-2-yl-1H-pyrrol-3-yl)methyl]imidazole
CID 155544140
1-[[4-(4-chloro-2-pyrrol-1-ylphenyl)-1H-pyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
CID 155515175
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate
CID 10048259
1-[cyclohexa-1,3-dien-1-yl-(2,4-dichlorophenyl)methyl]imidazole
CID 163657718
S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
CID 21294312
(R)-[4-(4-chlorophenyl)-1H-pyrrol-3-yl]-(2,4-dichlorophenyl)methanol
CID 129383198
(2,4-dichlorophenyl)-[4-(3,4-dichlorophenyl)-1H-pyrrol-3-yl]methanol
CID 10572263
6-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-3-methyl-1,3-benzoxazol-2-one
CID 42600489
3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
CID 88521711
1-[(1R)-1-(2,4-dichlorophenyl)-2-[(2R)-2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 166732164

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).