methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate

C22H21BrN2O3S — CID 60609675

IUPACmethyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCOC(c4cccc(Br)c4)C3)cs2)cc1
InChIInChI=1S/C22H21BrN2O3S/c1-27-22(26)16-7-5-15(6-8-16)21-24-19(14-29-21)12-25-9-10-28-20(13-25)17-3-2-4-18(23)11-17/h2-8,11,14,20H,9-10,12-13H2,1H3
InChIKeyXPNZYFMKDJHJIV-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.93
Rot. Bonds5

About methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 60609675) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate
PubChem CID60609675
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Namemethyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCOC(c4cccc(Br)c4)C3)cs2)cc1
InChIInChI=1S/C22H21BrN2O3S/c1-27-22(26)16-7-5-15(6-8-16)21-24-19(14-29-21)12-25-9-10-28-20(13-25)17-3-2-4-18(23)11-17/h2-8,11,14,20H,9-10,12-13H2,1H3
InChIKeyXPNZYFMKDJHJIV-UHFFFAOYSA-N
XLogP4.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate (CID 60609675) is methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCOC(c4cccc(Br)c4)C3)cs2)cc1.
What is the InChIKey of methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is XPNZYFMKDJHJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-27-22(26)16-7-5-15(6-8-16)21-24-19(14-29-21)12-25-9-10-28-20(13-25)17-3-2-4-18(23)11-17/h2-8,11,14,20H,9-10,12-13H2,1H3.
What are the key properties of methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 473.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(3-bromophenyl)morpholin-4-yl]methyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 60609675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).