methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate

C17H19N3O4S — CID 3074743

IUPACmethyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1
InChIInChI=1S/C17H19N3O4S/c1-23-17(22)13-2-4-14(5-3-13)24-11-16-20(8-9-25-16)15(21)10-19-7-6-18-12-19/h2-7,12,16H,8-11H2,1H3
InChIKeyILAMKVUHWSQJHY-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate

methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate (PubChem CID 3074743) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate
PubChem CID3074743
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namemethyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1
InChIInChI=1S/C17H19N3O4S/c1-23-17(22)13-2-4-14(5-3-13)24-11-16-20(8-9-25-16)15(21)10-19-7-6-18-12-19/h2-7,12,16H,8-11H2,1H3
InChIKeyILAMKVUHWSQJHY-UHFFFAOYSA-N
XLogP1.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate (CID 3074743) is methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1.
What is the InChIKey of methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate?
The InChIKey is ILAMKVUHWSQJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-23-17(22)13-2-4-14(5-3-13)24-11-16-20(8-9-25-16)15(21)10-19-7-6-18-12-19/h2-7,12,16H,8-11H2,1H3.
What are the key properties of methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate?
methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate has a molecular weight of 361.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 3074743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).