(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid

C18H19Cl2NO3S — CID 162220818

IUPAC(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)C[C@@H](CC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O
InChIInChI=1S/C18H19Cl2NO3S/c1-10(2)5-11(18(23)24)6-14(22)8-13-9-25-17(21-13)15-4-3-12(19)7-16(15)20/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyZUCBXFLTDAXQPF-NSHDSACASA-N
MW400.33 g/mol
LogP5.37
Rot. Bonds8

About (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid

(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid (PubChem CID 162220818) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
PubChem CID162220818
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)C[C@@H](CC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O
InChIInChI=1S/C18H19Cl2NO3S/c1-10(2)5-11(18(23)24)6-14(22)8-13-9-25-17(21-13)15-4-3-12(19)7-16(15)20/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyZUCBXFLTDAXQPF-NSHDSACASA-N
XLogP5.37
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-methylsulfanylethyl)-4-oxopentanoic acid
CID 149283128
5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158428908
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
CID 161099484
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-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 146248240
1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119356217
(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 146852082
2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 162155202
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The IUPAC name of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid (CID 162220818) is (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The canonical SMILES for (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid is CC(C)C[C@@H](CC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O.
What is the InChIKey of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The InChIKey is ZUCBXFLTDAXQPF-NSHDSACASA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-10(2)5-11(18(23)24)6-14(22)8-13-9-25-17(21-13)15-4-3-12(19)7-16(15)20/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid has a molecular weight of 400.33 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid is sourced from PubChem (CID 162220818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).