2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid

C21H18Cl2N2O3S — CID 146248240

IUPAC2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(NC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O
InChIInChI=1S/C21H18Cl2N2O3S/c1-21(20(27)28,11-13-5-3-2-4-6-13)25-18(26)10-15-12-29-19(24-15)16-8-7-14(22)9-17(16)23/h2-9,12H,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyXWSPIZKRQCBQLF-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.86
Rot. Bonds7

About 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid

2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 146248240) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID146248240
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(NC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O
InChIInChI=1S/C21H18Cl2N2O3S/c1-21(20(27)28,11-13-5-3-2-4-6-13)25-18(26)10-15-12-29-19(24-15)16-8-7-14(22)9-17(16)23/h2-9,12H,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyXWSPIZKRQCBQLF-UHFFFAOYSA-N
XLogP4.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187773
2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-N-prop-2-ynylacetamide
CID 49015977
2-[[2-[2-(4-chloro-2-cyclopropylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 146248163
5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158428908
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
CID 119198929
N-(4-chloro-2-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 7741839
2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 134601622
(2R)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methyl-4-oxopentanoic acid
CID 149340837
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 162220818
N-(2-amino-2-methylpropyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119627873
2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-tert-butylacetamide
CID 110450278
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 7667740

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid (CID 146248240) is 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid is CC(Cc1ccccc1)(NC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is XWSPIZKRQCBQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-21(20(27)28,11-13-5-3-2-4-6-13)25-18(26)10-15-12-29-19(24-15)16-8-7-14(22)9-17(16)23/h2-9,12H,10-11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid?
2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 449.36 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 146248240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).