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

C14H16ClNO4S2 — CID 12915729

IUPAC(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C14H16ClNO4S2/c1-7(5-21)12(18)16-10(14(19)20)6-22-13(16)9-4-8(15)2-3-11(9)17/h2-4,7,10,13,17,21H,5-6H2,1H3,(H,19,20)/t7-,10+,13?/m1/s1
InChIKeyXSUQPGNLKVDTLX-YNYLGKETSA-N
MW361.87 g/mol
LogP2.64
Rot. Bonds4

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

(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915729) has the molecular formula C14H16ClNO4S2 and a molecular weight of 361.87 g/mol. Its IUPAC name is (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915729
Molecular FormulaC14H16ClNO4S2
Molecular Weight361.87 g/mol
Exact Mass361.02
IUPAC Name(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C14H16ClNO4S2/c1-7(5-21)12(18)16-10(14(19)20)6-22-13(16)9-4-8(15)2-3-11(9)17/h2-4,7,10,13,17,21H,5-6H2,1H3,(H,19,20)/t7-,10+,13?/m1/s1
InChIKeyXSUQPGNLKVDTLX-YNYLGKETSA-N
XLogP2.64
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 12915729) is (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is C[C@H](CS)C(=O)N1C(c2cc(Cl)ccc2O)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XSUQPGNLKVDTLX-YNYLGKETSA-N. The full InChI is InChI=1S/C14H16ClNO4S2/c1-7(5-21)12(18)16-10(14(19)20)6-22-13(16)9-4-8(15)2-3-11(9)17/h2-4,7,10,13,17,21H,5-6H2,1H3,(H,19,20)/t7-,10+,13?/m1/s1.
What are the key properties of (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 361.87 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).