(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid

C12H13NO5S — CID 90789628

IUPAC(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
SMILESCOc1cccc([C@H]2SCC(C(=O)O)N2C(=O)O)c1
InChIInChI=1S/C12H13NO5S/c1-18-8-4-2-3-7(5-8)10-13(12(16)17)9(6-19-10)11(14)15/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)/t9?,10-/m1/s1
InChIKeyTWLGECRUYMXDMP-QVDQXJPCSA-N
MW283.31 g/mol
LogP1.87
Rot. Bonds3

About (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid

(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid (PubChem CID 90789628) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
PubChem CID90789628
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
SMILESCOc1cccc([C@H]2SCC(C(=O)O)N2C(=O)O)c1
InChIInChI=1S/C12H13NO5S/c1-18-8-4-2-3-7(5-8)10-13(12(16)17)9(6-19-10)11(14)15/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)/t9?,10-/m1/s1
InChIKeyTWLGECRUYMXDMP-QVDQXJPCSA-N
XLogP1.87
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylbenzoyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729234
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3999349
2-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728562
acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 67943827
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
(2R)-2-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 91242899
(2S,4S)-3-(3,5-dimethoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7330974
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid?
The IUPAC name of (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid (CID 90789628) is (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid is COc1cccc([C@H]2SCC(C(=O)O)N2C(=O)O)c1.
What is the InChIKey of (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid?
The InChIKey is TWLGECRUYMXDMP-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-18-8-4-2-3-7(5-8)10-13(12(16)17)9(6-19-10)11(14)15/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid?
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid is sourced from PubChem (CID 90789628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).