ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate

C24H28ClN3O3S — CID 10695840

IUPACethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
SMILESCCCSc1ncc(CO)n1Cc1ccc(NC(C(=O)OCC)c2ccccc2Cl)cc1
InChIInChI=1S/C24H28ClN3O3S/c1-3-13-32-24-26-14-19(16-29)28(24)15-17-9-11-18(12-10-17)27-22(23(30)31-4-2)20-7-5-6-8-21(20)25/h5-12,14,22,27,29H,3-4,13,15-16H2,1-2H3
InChIKeyBXOJKVHWLYGSJL-UHFFFAOYSA-N
MW474.03 g/mol
LogP5.30
Rot. Bonds11

About ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate

ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate (PubChem CID 10695840) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
PubChem CID10695840
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Nameethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
SMILESCCCSc1ncc(CO)n1Cc1ccc(NC(C(=O)OCC)c2ccccc2Cl)cc1
InChIInChI=1S/C24H28ClN3O3S/c1-3-13-32-24-26-14-19(16-29)28(24)15-17-9-11-18(12-10-17)27-22(23(30)31-4-2)20-7-5-6-8-21(20)25/h5-12,14,22,27,29H,3-4,13,15-16H2,1-2H3
InChIKeyBXOJKVHWLYGSJL-UHFFFAOYSA-N
XLogP5.30
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate (CID 10695840) is ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate is CCCSc1ncc(CO)n1Cc1ccc(NC(C(=O)OCC)c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate?
The InChIKey is BXOJKVHWLYGSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-3-13-32-24-26-14-19(16-29)28(24)15-17-9-11-18(12-10-17)27-22(23(30)31-4-2)20-7-5-6-8-21(20)25/h5-12,14,22,27,29H,3-4,13,15-16H2,1-2H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate?
ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate has a molecular weight of 474.03 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate is sourced from PubChem (CID 10695840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).