(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid

C16H19ClN2O6S3 — CID 12788335

IUPAC(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C(c2ccc(Cl)c(S(N)(=O)=O)c2)SC[C@H]1C(=O)O
InChIInChI=1S/C16H19ClN2O6S3/c1-8(6-26-9(2)20)14(21)19-12(16(22)23)7-27-15(19)10-3-4-11(17)13(5-10)28(18,24)25/h3-5,8,12,15H,6-7H2,1-2H3,(H,22,23)(H2,18,24,25)/t8-,12+,15?/m1/s1
InChIKeyMZCXUYRNIIEPNW-MFCVOCAASA-N
MW466.99 g/mol
LogP1.93
Rot. Bonds6

About (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12788335) has the molecular formula C16H19ClN2O6S3 and a molecular weight of 466.99 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12788335
Molecular FormulaC16H19ClN2O6S3
Molecular Weight466.99 g/mol
Exact Mass466.01
IUPAC Name(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C(c2ccc(Cl)c(S(N)(=O)=O)c2)SC[C@H]1C(=O)O
InChIInChI=1S/C16H19ClN2O6S3/c1-8(6-26-9(2)20)14(21)19-12(16(22)23)7-27-15(19)10-3-4-11(17)13(5-10)28(18,24)25/h3-5,8,12,15H,6-7H2,1-2H3,(H,22,23)(H2,18,24,25)/t8-,12+,15?/m1/s1
InChIKeyMZCXUYRNIIEPNW-MFCVOCAASA-N
XLogP1.93
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 12767896
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 88784571
(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 163629677
(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-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12915769
2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825214
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid
CID 56626546
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 12788335) is (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1C(c2ccc(Cl)c(S(N)(=O)=O)c2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MZCXUYRNIIEPNW-MFCVOCAASA-N. The full InChI is InChI=1S/C16H19ClN2O6S3/c1-8(6-26-9(2)20)14(21)19-12(16(22)23)7-27-15(19)10-3-4-11(17)13(5-10)28(18,24)25/h3-5,8,12,15H,6-7H2,1-2H3,(H,22,23)(H2,18,24,25)/t8-,12+,15?/m1/s1.
What are the key properties of (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 466.99 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12788335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).