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

C17H17Cl2NO3S2 — CID 149283128

IUPAC(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid
SMILESCSCC[C@H](CC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O
InChIInChI=1S/C17H17Cl2NO3S2/c1-24-5-4-10(17(22)23)6-13(21)8-12-9-25-16(20-12)14-3-2-11(18)7-15(14)19/h2-3,7,9-10H,4-6,8H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyXTIOIBOPWPECRZ-SNVBAGLBSA-N
MW418.37 g/mol
LogP5.07
Rot. Bonds9

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

(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid (PubChem CID 149283128) has the molecular formula C17H17Cl2NO3S2 and a molecular weight of 418.37 g/mol. Its IUPAC name is (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid
PubChem CID149283128
Molecular FormulaC17H17Cl2NO3S2
Molecular Weight418.37 g/mol
Exact Mass417.00
IUPAC Name(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid
SMILESCSCC[C@H](CC(=O)Cc1csc(-c2ccc(Cl)cc2Cl)n1)C(=O)O
InChIInChI=1S/C17H17Cl2NO3S2/c1-24-5-4-10(17(22)23)6-13(21)8-12-9-25-16(20-12)14-3-2-11(18)7-15(14)19/h2-3,7,9-10H,4-6,8H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyXTIOIBOPWPECRZ-SNVBAGLBSA-N
XLogP5.07
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 162220818
(2R)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methyl-4-oxopentanoic acid
CID 149340837
5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158428908
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-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-N-prop-2-ynylacetamide
CID 49015977
(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647560
(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 146852082
(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 96565107
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
2-[[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 146248240

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid?
The IUPAC name of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid (CID 149283128) is (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid?
The canonical SMILES for (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid is CSCC[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-methylsulfanylethyl)-4-oxopentanoic acid?
The InChIKey is XTIOIBOPWPECRZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17Cl2NO3S2/c1-24-5-4-10(17(22)23)6-13(21)8-12-9-25-16(20-12)14-3-2-11(18)7-15(14)19/h2-3,7,9-10H,4-6,8H2,1H3,(H,22,23)/t10-/m1/s1.
What are the key properties of (2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid?
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid has a molecular weight of 418.37 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfanylethyl)-4-oxopentanoic acid is sourced from PubChem (CID 149283128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).