(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C21H20ClNO5S2 — CID 12915727

IUPAC(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C21H20ClNO5S2/c1-12(10-30-21(28)13-5-3-2-4-6-13)18(25)23-16(20(26)27)11-29-19(23)15-9-14(22)7-8-17(15)24/h2-9,12,16,19,24H,10-11H2,1H3,(H,26,27)/t12-,16+,19?/m1/s1
InChIKeyHQJWDTWLTVIHGS-HNENUHGKSA-N
MW465.98 g/mol
LogP4.28
Rot. Bonds6

About (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915727) has the molecular formula C21H20ClNO5S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915727
Molecular FormulaC21H20ClNO5S2
Molecular Weight465.98 g/mol
Exact Mass465.05
IUPAC Name(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C21H20ClNO5S2/c1-12(10-30-21(28)13-5-3-2-4-6-13)18(25)23-16(20(26)27)11-29-19(23)15-9-14(22)7-8-17(15)24/h2-9,12,16,19,24H,10-11H2,1H3,(H,26,27)/t12-,16+,19?/m1/s1
InChIKeyHQJWDTWLTVIHGS-HNENUHGKSA-N
XLogP4.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 12915727) is (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is C[C@H](CSC(=O)c1ccccc1)C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HQJWDTWLTVIHGS-HNENUHGKSA-N. The full InChI is InChI=1S/C21H20ClNO5S2/c1-12(10-30-21(28)13-5-3-2-4-6-13)18(25)23-16(20(26)27)11-29-19(23)15-9-14(22)7-8-17(15)24/h2-9,12,16,19,24H,10-11H2,1H3,(H,26,27)/t12-,16+,19?/m1/s1.
What are the key properties of (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 465.98 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).