(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C21H21ClN2O6S3 — CID 12767896

IUPAC(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C21H21ClN2O6S3/c1-12(10-32-21(28)14-7-8-15(22)17(9-14)33(23,29)30)18(25)24-16(20(26)27)11-31-19(24)13-5-3-2-4-6-13/h2-9,12,16,19H,10-11H2,1H3,(H,26,27)(H2,23,29,30)/t12-,16+,19?/m1/s1
InChIKeyOVGKUNHTCAPWPG-HNENUHGKSA-N
MW529.06 g/mol
LogP3.22
Rot. Bonds7

About (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12767896) has the molecular formula C21H21ClN2O6S3 and a molecular weight of 529.06 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12767896
Molecular FormulaC21H21ClN2O6S3
Molecular Weight529.06 g/mol
Exact Mass528.03
IUPAC Name(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C21H21ClN2O6S3/c1-12(10-32-21(28)14-7-8-15(22)17(9-14)33(23,29)30)18(25)24-16(20(26)27)11-31-19(24)13-5-3-2-4-6-13/h2-9,12,16,19H,10-11H2,1H3,(H,26,27)(H2,23,29,30)/t12-,16+,19?/m1/s1
InChIKeyOVGKUNHTCAPWPG-HNENUHGKSA-N
XLogP3.22
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 12767896) is (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is C[C@H](CSC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OVGKUNHTCAPWPG-HNENUHGKSA-N. The full InChI is InChI=1S/C21H21ClN2O6S3/c1-12(10-32-21(28)14-7-8-15(22)17(9-14)33(23,29)30)18(25)24-16(20(26)27)11-31-19(24)13-5-3-2-4-6-13/h2-9,12,16,19H,10-11H2,1H3,(H,26,27)(H2,23,29,30)/t12-,16+,19?/m1/s1.
What are the key properties of (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 529.06 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12767896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).