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

C22H22BrClN2O2S — CID 156849265

IUPACmethyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(C)c2)c(Br)s1)Cc1ccc(C)cc1
InChIInChI=1S/C22H22BrClN2O2S/c1-13-4-6-15(7-5-13)11-17(21(27)28-3)12-25-22-26-19(20(23)29-22)16-8-9-18(24)14(2)10-16/h4-10,17H,11-12H2,1-3H3,(H,25,26)
InChIKeyYIZIEDFETSWRAU-UHFFFAOYSA-N
MW493.85 g/mol
LogP6.29
Rot. Bonds7

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

methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate (PubChem CID 156849265) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
PubChem CID156849265
Molecular FormulaC22H22BrClN2O2S
Molecular Weight493.85 g/mol
Exact Mass492.03
IUPAC Namemethyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(C)c2)c(Br)s1)Cc1ccc(C)cc1
InChIInChI=1S/C22H22BrClN2O2S/c1-13-4-6-15(7-5-13)11-17(21(27)28-3)12-25-22-26-19(20(23)29-22)16-8-9-18(24)14(2)10-16/h4-10,17H,11-12H2,1-3H3,(H,25,26)
InChIKeyYIZIEDFETSWRAU-UHFFFAOYSA-N
XLogP6.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 56.29
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-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848966
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
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 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
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
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 (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate
CID 97181684
2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole
CID 167558473
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate (CID 156849265) is methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate is COC(=O)C(CNc1nc(-c2ccc(Cl)c(C)c2)c(Br)s1)Cc1ccc(C)cc1.
What is the InChIKey of methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate?
The InChIKey is YIZIEDFETSWRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c1-13-4-6-15(7-5-13)11-17(21(27)28-3)12-25-22-26-19(20(23)29-22)16-8-9-18(24)14(2)10-16/h4-10,17H,11-12H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate?
methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate has a molecular weight of 493.85 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 156849265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).