2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C15H19NO3S2 — CID 63791672

IUPAC2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CCSc1ccccc1
InChIInChI=1S/C15H19NO3S2/c1-2-14-16(12(10-21-14)15(18)19)13(17)8-9-20-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,18,19)
InChIKeyLBRVRZVHTWNVQP-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.93
Rot. Bonds6

About 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791672) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791672
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CCSc1ccccc1
InChIInChI=1S/C15H19NO3S2/c1-2-14-16(12(10-21-14)15(18)19)13(17)8-9-20-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,18,19)
InChIKeyLBRVRZVHTWNVQP-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791513
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63790593
2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792877
2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791651
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792537
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63791672) is 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)CCSc1ccccc1.
What is the InChIKey of 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LBRVRZVHTWNVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-2-14-16(12(10-21-14)15(18)19)13(17)8-9-20-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).