(4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid

C13H17NO2S2 — CID 2825754

IUPAC(4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCSc1ccc(C2N[C@@H](C(=O)O)C(C)(C)S2)cc1
InChIInChI=1S/C13H17NO2S2/c1-13(2)10(12(15)16)14-11(18-13)8-4-6-9(17-3)7-5-8/h4-7,10-11,14H,1-3H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyOMRPJKRBLSMJKT-VUWPPUDQSA-N
MW283.42 g/mol
LogP2.98
Rot. Bonds3

About (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid

(4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2825754) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2825754
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name(4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCSc1ccc(C2N[C@@H](C(=O)O)C(C)(C)S2)cc1
InChIInChI=1S/C13H17NO2S2/c1-13(2)10(12(15)16)14-11(18-13)8-4-6-9(17-3)7-5-8/h4-7,10-11,14H,1-3H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyOMRPJKRBLSMJKT-VUWPPUDQSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenylthiazolidine-4-carboxylic acid
CID 39237
2-(4-Methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 569775
5,5-Dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 41947
2-(4-Ethylphenyl)Thiazolidine-4-Carboxylic Acid
CID 3141768
2-(4-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827731
8-Benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 2763859
2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
2-(3-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496375
2-(4-Isopropylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 327598
2-(3-Heptyl-phenyl)-thiazolidine-4-carboxylic acid
CID 9883039
(4R)-2-phenylthiazolidine-4-carboxylic acid
CID 11009168
(2R,4R)-2-(p-Tolyl)thiazolidine-4-carboxylic acid
CID 782658

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2825754) is (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid is CSc1ccc(C2N[C@@H](C(=O)O)C(C)(C)S2)cc1.
What is the InChIKey of (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OMRPJKRBLSMJKT-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-13(2)10(12(15)16)14-11(18-13)8-4-6-9(17-3)7-5-8/h4-7,10-11,14H,1-3H3,(H,15,16)/t10-,11?/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 283.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-2-(4-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2825754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).