methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate

C20H20N2O5S2 — CID 56578814

IUPACmethyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2csc(-c3cccc(OC)c3)n2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H20N2O5S2/c1-26-18-6-4-5-15(11-18)19-21-16(13-28-19)12-22(29(3,24)25)17-9-7-14(8-10-17)20(23)27-2/h4-11,13H,12H2,1-3H3
InChIKeyXSEUIZLCPBVBNG-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.57
Rot. Bonds7

About methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate

methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate (PubChem CID 56578814) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate
PubChem CID56578814
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Namemethyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2csc(-c3cccc(OC)c3)n2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H20N2O5S2/c1-26-18-6-4-5-15(11-18)19-21-16(13-28-19)12-22(29(3,24)25)17-9-7-14(8-10-17)20(23)27-2/h4-11,13H,12H2,1-3H3
InChIKeyXSEUIZLCPBVBNG-UHFFFAOYSA-N
XLogP3.57
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate with MolForge

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Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 51073854
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526912
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
3,5-dimethoxy-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7693515
N-benzyl-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylpropanamide
CID 110333198
4-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317450
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate (CID 56578814) is methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(Cc2csc(-c3cccc(OC)c3)n2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate?
The InChIKey is XSEUIZLCPBVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-26-18-6-4-5-15(11-18)19-21-16(13-28-19)12-22(29(3,24)25)17-9-7-14(8-10-17)20(23)27-2/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate?
methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate has a molecular weight of 432.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 56578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).