methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate

C20H18ClN3O3S — CID 7151076

IUPACmethyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-27-19(26)15-4-8-17(9-5-15)23-18(25)13-28-20-22-10-11-24(20)12-14-2-6-16(21)7-3-14/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyLEJADQYGFKZJCV-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.10
Rot. Bonds7

About methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 7151076) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID7151076
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Namemethyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-27-19(26)15-4-8-17(9-5-15)23-18(25)13-28-20-22-10-11-24(20)12-14-2-6-16(21)7-3-14/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyLEJADQYGFKZJCV-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 7151076) is methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is LEJADQYGFKZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-27-19(26)15-4-8-17(9-5-15)23-18(25)13-28-20-22-10-11-24(20)12-14-2-6-16(21)7-3-14/h2-11H,12-13H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 415.90 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7151076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).