(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

C16H16Cl2N2O3S2 — CID 96565107

IUPAC(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIInChI=1S/C16H16Cl2N2O3S2/c1-24-6-5-12(16(22)23)20-13(21)7-9-8-25-15(19-9)14-10(17)3-2-4-11(14)18/h2-4,8,12H,5-7H2,1H3,(H,20,21)(H,22,23)/t12-/m1/s1
InChIKeyVQWSEDAFVVFISI-GFCCVEGCSA-N
MW419.36 g/mol
LogP3.98
Rot. Bonds8

About (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 96565107) has the molecular formula C16H16Cl2N2O3S2 and a molecular weight of 419.36 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID96565107
Molecular FormulaC16H16Cl2N2O3S2
Molecular Weight419.36 g/mol
Exact Mass418.00
IUPAC Name(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIInChI=1S/C16H16Cl2N2O3S2/c1-24-6-5-12(16(22)23)20-13(21)7-9-8-25-15(19-9)14-10(17)3-2-4-11(14)18/h2-4,8,12H,5-7H2,1H3,(H,20,21)(H,22,23)/t12-/m1/s1
InChIKeyVQWSEDAFVVFISI-GFCCVEGCSA-N
XLogP3.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 74586473
(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647560
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29130855
N-(3-acetylphenyl)-2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 9095733
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 8744734
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 96565107) is (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VQWSEDAFVVFISI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S2/c1-24-6-5-12(16(22)23)20-13(21)7-9-8-25-15(19-9)14-10(17)3-2-4-11(14)18/h2-4,8,12H,5-7H2,1H3,(H,20,21)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 419.36 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 96565107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).