(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid

C13H18N2O2S — CID 164880456

IUPAC(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCNc1ccc(C2N[C@@H](C(=O)O)C(C)(C)S2)cc1
InChIInChI=1S/C13H18N2O2S/c1-13(2)10(12(16)17)15-11(18-13)8-4-6-9(14-3)7-5-8/h4-7,10-11,14-15H,1-3H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyFVEMKTQJABWYTQ-VUWPPUDQSA-N
MW266.37 g/mol
LogP2.30
Rot. Bonds3

About (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 164880456) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID164880456
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCNc1ccc(C2N[C@@H](C(=O)O)C(C)(C)S2)cc1
InChIInChI=1S/C13H18N2O2S/c1-13(2)10(12(16)17)15-11(18-13)8-4-6-9(14-3)7-5-8/h4-7,10-11,14-15H,1-3H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyFVEMKTQJABWYTQ-VUWPPUDQSA-N
XLogP2.30
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 164880456) is (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid is CNc1ccc(C2N[C@@H](C(=O)O)C(C)(C)S2)cc1.
What is the InChIKey of (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FVEMKTQJABWYTQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2)10(12(16)17)15-11(18-13)8-4-6-9(14-3)7-5-8/h4-7,10-11,14-15H,1-3H3,(H,16,17)/t10-,11?/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 164880456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).