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

C20H18Cl2N2O2S — CID 156849633

IUPACmethyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)Cc1ccccc1
InChIInChI=1S/C20H18Cl2N2O2S/c1-26-19(25)15(9-13-5-3-2-4-6-13)11-23-20-24-18(12-27-20)14-7-8-16(21)17(22)10-14/h2-8,10,12,15H,9,11H2,1H3,(H,23,24)
InChIKeyQQNGLPMVASPKQS-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.56
Rot. Bonds7

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

methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate (PubChem CID 156849633) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
PubChem CID156849633
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Namemethyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)Cc1ccccc1
InChIInChI=1S/C20H18Cl2N2O2S/c1-26-19(25)15(9-13-5-3-2-4-6-13)11-23-20-24-18(12-27-20)14-7-8-16(21)17(22)10-14/h2-8,10,12,15H,9,11H2,1H3,(H,23,24)
InChIKeyQQNGLPMVASPKQS-UHFFFAOYSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.56
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
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
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-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848966
2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
CID 156849851
(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazine
CID 7174071
methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
CID 156849265
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 86606580
N'-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetohydrazide
CID 4174177
N-(3-benzylphenyl)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 58791991

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The IUPAC name of methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate (CID 156849633) is methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate is COC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The InChIKey is QQNGLPMVASPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-26-19(25)15(9-13-5-3-2-4-6-13)11-23-20-24-18(12-27-20)14-7-8-16(21)17(22)10-14/h2-8,10,12,15H,9,11H2,1H3,(H,23,24).
What are the key properties of methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate has a molecular weight of 421.35 g/mol, XLogP of 5.56, 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-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate is sourced from PubChem (CID 156849633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).