(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid

C21H20ClNO5S2 — CID 88723158

IUPAC(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H](C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O)C(S)C(=O)c1ccccc1
InChIInChI=1S/C21H20ClNO5S2/c1-11(18(29)17(25)12-5-3-2-4-6-12)19(26)23-15(21(27)28)10-30-20(23)14-9-13(22)7-8-16(14)24/h2-9,11,15,18,20,24,29H,10H2,1H3,(H,27,28)/t11-,15+,18?,20?/m1/s1
InChIKeyYZQMZJZCGHJRRH-YFXBPTPGSA-N
MW465.98 g/mol
LogP3.89
Rot. Bonds6

About (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88723158) has the molecular formula C21H20ClNO5S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID88723158
Molecular FormulaC21H20ClNO5S2
Molecular Weight465.98 g/mol
Exact Mass465.05
IUPAC Name(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H](C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O)C(S)C(=O)c1ccccc1
InChIInChI=1S/C21H20ClNO5S2/c1-11(18(29)17(25)12-5-3-2-4-6-12)19(26)23-15(21(27)28)10-30-20(23)14-9-13(22)7-8-16(14)24/h2-9,11,15,18,20,24,29H,10H2,1H3,(H,27,28)/t11-,15+,18?,20?/m1/s1
InChIKeyYZQMZJZCGHJRRH-YFXBPTPGSA-N
XLogP3.89
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915727
(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12915729
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 88717621
(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 88737707
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
3-[(5-chloro-2-hydroxyphenyl)methyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid;oxalic acid
CID 163326917
(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride
CID 154417690
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
3-(3-chlorobenzoyl)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4984401
(2S,4R)-2-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096432
(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 12767896

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 88723158) is (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid is C[C@@H](C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O)C(S)C(=O)c1ccccc1.
What is the InChIKey of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YZQMZJZCGHJRRH-YFXBPTPGSA-N. The full InChI is InChI=1S/C21H20ClNO5S2/c1-11(18(29)17(25)12-5-3-2-4-6-12)19(26)23-15(21(27)28)10-30-20(23)14-9-13(22)7-8-16(14)24/h2-9,11,15,18,20,24,29H,10H2,1H3,(H,27,28)/t11-,15+,18?,20?/m1/s1.
What are the key properties of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 465.98 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88723158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).