(2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid

C14H16N2O5S — CID 7100596

IUPAC(2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESCc1cccc(C)c1NC(=O)N1[C@H](C(=O)O)CS[C@H]1C(=O)O
InChIInChI=1S/C14H16N2O5S/c1-7-4-3-5-8(2)10(7)15-14(21)16-9(12(17)18)6-22-11(16)13(19)20/h3-5,9,11H,6H2,1-2H3,(H,15,21)(H,17,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyQAKGSPPUDHAFJM-ONGXEEELSA-N
MW324.36 g/mol
LogP1.75
Rot. Bonds3

About (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid

(2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid (PubChem CID 7100596) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid
PubChem CID7100596
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESCc1cccc(C)c1NC(=O)N1[C@H](C(=O)O)CS[C@H]1C(=O)O
InChIInChI=1S/C14H16N2O5S/c1-7-4-3-5-8(2)10(7)15-14(21)16-9(12(17)18)6-22-11(16)13(19)20/h3-5,9,11H,6H2,1-2H3,(H,15,21)(H,17,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyQAKGSPPUDHAFJM-ONGXEEELSA-N
XLogP1.75
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid (CID 7100596) is (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid is Cc1cccc(C)c1NC(=O)N1[C@H](C(=O)O)CS[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid?
The InChIKey is QAKGSPPUDHAFJM-ONGXEEELSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-7-4-3-5-8(2)10(7)15-14(21)16-9(12(17)18)6-22-11(16)13(19)20/h3-5,9,11H,6H2,1-2H3,(H,15,21)(H,17,18)(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid?
(2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 7100596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).