methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate

C21H20BrClN2O2S — CID 156848966

IUPACmethyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(C)c(Cl)c2)c(Br)s1)Cc1ccccc1
InChIInChI=1S/C21H20BrClN2O2S/c1-13-8-9-15(11-17(13)23)18-19(22)28-21(25-18)24-12-16(20(26)27-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,24,25)
InChIKeyPAUQLRAJAJVRES-UHFFFAOYSA-N
MW479.83 g/mol
LogP5.98
Rot. Bonds7

About methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate

methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate (PubChem CID 156848966) has the molecular formula C21H20BrClN2O2S and a molecular weight of 479.83 g/mol. Its IUPAC name is methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
PubChem CID156848966
Molecular FormulaC21H20BrClN2O2S
Molecular Weight479.83 g/mol
Exact Mass478.01
IUPAC Namemethyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(C)c(Cl)c2)c(Br)s1)Cc1ccccc1
InChIInChI=1S/C21H20BrClN2O2S/c1-13-8-9-15(11-17(13)23)18-19(22)28-21(25-18)24-12-16(20(26)27-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,24,25)
InChIKeyPAUQLRAJAJVRES-UHFFFAOYSA-N
XLogP5.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848941
methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
CID 156849265
lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167641023
lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167660812
methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156849633
2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
CID 156849851
tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate
CID 166727599
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2809893
lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide
CID 167598818
methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate
CID 170392253
methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate?
The IUPAC name of methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate (CID 156848966) is methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate is COC(=O)C(CNc1nc(-c2ccc(C)c(Cl)c2)c(Br)s1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate?
The InChIKey is PAUQLRAJAJVRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2S/c1-13-8-9-15(11-17(13)23)18-19(22)28-21(25-18)24-12-16(20(26)27-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate?
methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate has a molecular weight of 479.83 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate is sourced from PubChem (CID 156848966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).