3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C21H18Cl2N2O3S — CID 67209946

IUPAC3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)c(Cl)s1
InChIInChI=1S/C21H18Cl2N2O3S/c1-25(20(28)14(12-17(26)27)11-13-7-3-2-4-8-13)21-24-18(19(23)29-21)15-9-5-6-10-16(15)22/h2-10,14H,11-12H2,1H3,(H,26,27)
InChIKeyDJUMGUVVNJKBCX-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.41
Rot. Bonds7

About 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209946) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209946
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)c(Cl)s1
InChIInChI=1S/C21H18Cl2N2O3S/c1-25(20(28)14(12-17(26)27)11-13-7-3-2-4-8-13)21-24-18(19(23)29-21)15-9-5-6-10-16(15)22/h2-10,14H,11-12H2,1H3,(H,26,27)
InChIKeyDJUMGUVVNJKBCX-UHFFFAOYSA-N
XLogP5.41
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid
CID 67209556
(3R)-3-benzyl-4-[[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210673
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210017
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504
3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392225
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
CID 67209599
(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210076
(3R)-3-benzyl-4-[[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209955
(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67260979
3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67392859
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid;(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 159947754

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209946) is 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)c(Cl)s1.
What is the InChIKey of 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is DJUMGUVVNJKBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-25(20(28)14(12-17(26)27)11-13-7-3-2-4-8-13)21-24-18(19(23)29-21)15-9-5-6-10-16(15)22/h2-10,14H,11-12H2,1H3,(H,26,27).
What are the key properties of 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 449.36 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).