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

C20H17BrCl2N2O2S — CID 156848941

IUPACmethyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(Br)s1)Cc1ccccc1
InChIInChI=1S/C20H17BrCl2N2O2S/c1-27-19(26)14(9-12-5-3-2-4-6-12)11-24-20-25-17(18(21)28-20)13-7-8-15(22)16(23)10-13/h2-8,10,14H,9,11H2,1H3,(H,24,25)
InChIKeyPALJPGFACDYQAA-UHFFFAOYSA-N
MW500.25 g/mol
LogP6.32
Rot. Bonds7

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

methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate (PubChem CID 156848941) has the molecular formula C20H17BrCl2N2O2S and a molecular weight of 500.25 g/mol. Its IUPAC name is methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
PubChem CID156848941
Molecular FormulaC20H17BrCl2N2O2S
Molecular Weight500.25 g/mol
Exact Mass497.96
IUPAC Namemethyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(Br)s1)Cc1ccccc1
InChIInChI=1S/C20H17BrCl2N2O2S/c1-27-19(26)14(9-12-5-3-2-4-6-12)11-24-20-25-17(18(21)28-20)13-7-8-15(22)16(23)10-13/h2-8,10,14H,9,11H2,1H3,(H,24,25)
InChIKeyPALJPGFACDYQAA-UHFFFAOYSA-N
XLogP6.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.25
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848966
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-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
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
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
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
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
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The IUPAC name of methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate (CID 156848941) is methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate is COC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(Br)s1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The InChIKey is PALJPGFACDYQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O2S/c1-27-19(26)14(9-12-5-3-2-4-6-12)11-24-20-25-17(18(21)28-20)13-7-8-15(22)16(23)10-13/h2-8,10,14H,9,11H2,1H3,(H,24,25).
What are the key properties of methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate has a molecular weight of 500.25 g/mol, XLogP of 6.32, 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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate is sourced from PubChem (CID 156848941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).