methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate

C23H23BrN2O3S — CID 134015892

IUPACmethyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN2O3S/c1-14-4-6-17(7-5-14)23-20(30-15(2)25-23)13-21(27)26-19(12-22(28)29-3)16-8-10-18(24)11-9-16/h4-11,19H,12-13H2,1-3H3,(H,26,27)
InChIKeyIAMNUHMGCZIBLV-UHFFFAOYSA-N
MW487.42 g/mol
LogP5.15
Rot. Bonds7

About methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate (PubChem CID 134015892) has the molecular formula C23H23BrN2O3S and a molecular weight of 487.42 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
PubChem CID134015892
Molecular FormulaC23H23BrN2O3S
Molecular Weight487.42 g/mol
Exact Mass486.06
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN2O3S/c1-14-4-6-17(7-5-14)23-20(30-15(2)25-23)13-21(27)26-19(12-22(28)29-3)16-8-10-18(24)11-9-16/h4-11,19H,12-13H2,1-3H3,(H,26,27)
InChIKeyIAMNUHMGCZIBLV-UHFFFAOYSA-N
XLogP5.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate (CID 134015892) is methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
The InChIKey is IAMNUHMGCZIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3S/c1-14-4-6-17(7-5-14)23-20(30-15(2)25-23)13-21(27)26-19(12-22(28)29-3)16-8-10-18(24)11-9-16/h4-11,19H,12-13H2,1-3H3,(H,26,27).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate has a molecular weight of 487.42 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 134015892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).