2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid

C21H21ClN2O3S — CID 134601622

IUPAC2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Cc1csc(-c2ccc(Cl)cc2C2=CCCC=C2)n1)C(=O)O
InChIInChI=1S/C21H21ClN2O3S/c1-21(2,20(26)27)24-18(25)11-15-12-28-19(23-15)16-9-8-14(22)10-17(16)13-6-4-3-5-7-13/h4,6-10,12H,3,5,11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyARCMCABMIXEHGZ-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.72
Rot. Bonds6

About 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid

2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 134601622) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID134601622
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)Cc1csc(-c2ccc(Cl)cc2C2=CCCC=C2)n1)C(=O)O
InChIInChI=1S/C21H21ClN2O3S/c1-21(2,20(26)27)24-18(25)11-15-12-28-19(23-15)16-9-8-14(22)10-17(16)13-6-4-3-5-7-13/h4,6-10,12H,3,5,11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyARCMCABMIXEHGZ-UHFFFAOYSA-N
XLogP4.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-chloro-2-cyclopropylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 146248163
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187381
2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 146248240
2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-N-prop-2-ynylacetamide
CID 49015977
1-[2-(5-chloro-2-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890262
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
N-(3-chlorophenyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8777109
ethyl 2-cyclohexa-1,5-dien-1-yl-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetate
CID 142371310
5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158428908
N-(4-chloro-2-fluorophenyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8777429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid (CID 134601622) is 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)Cc1csc(-c2ccc(Cl)cc2C2=CCCC=C2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is ARCMCABMIXEHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-21(2,20(26)27)24-18(25)11-15-12-28-19(23-15)16-9-8-14(22)10-17(16)13-6-4-3-5-7-13/h4,6-10,12H,3,5,11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid?
2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 416.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-chloro-2-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 134601622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).