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

C14H17NO3S2 — CID 63791651

IUPAC2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1ccccc1SC
InChIInChI=1S/C14H17NO3S2/c1-3-12-15(10(8-20-12)14(17)18)13(16)9-6-4-5-7-11(9)19-2/h4-7,10,12H,3,8H2,1-2H3,(H,17,18)
InChIKeyFYPUHMIGRFUTNV-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.79
Rot. Bonds4

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

2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791651) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791651
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1ccccc1SC
InChIInChI=1S/C14H17NO3S2/c1-3-12-15(10(8-20-12)14(17)18)13(16)9-6-4-5-7-11(9)19-2/h4-7,10,12H,3,8H2,1-2H3,(H,17,18)
InChIKeyFYPUHMIGRFUTNV-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
2-ethyl-3-(2-fluoro-6-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107013591
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809608
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890
3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 114558529
2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792877
2-ethyl-3-(3-hydroxypyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791486
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63791651) is 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)c1ccccc1SC.
What is the InChIKey of 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FYPUHMIGRFUTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-3-12-15(10(8-20-12)14(17)18)13(16)9-6-4-5-7-11(9)19-2/h4-7,10,12H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).