2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H22N2O3S2 — CID 112662886

IUPAC2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)N(C)C(C)CSC
InChIInChI=1S/C12H22N2O3S2/c1-5-10-14(9(7-19-10)11(15)16)12(17)13(3)8(2)6-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyTWWFDQYUMGDGFO-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.03
Rot. Bonds5

About 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 112662886) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID112662886
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)N(C)C(C)CSC
InChIInChI=1S/C12H22N2O3S2/c1-5-10-14(9(7-19-10)11(15)16)12(17)13(3)8(2)6-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyTWWFDQYUMGDGFO-UHFFFAOYSA-N
XLogP2.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 115986645
2-ethyl-3-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104553162
2-ethyl-3-[methyl(2-methylpropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780350
2-ethyl-3-(1-methylsulfanylpropan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113472949
3-[2,2-dimethylpropyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781187
2-ethyl-3-[methyl(pentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781779
3-[(2R)-2-amino-3-methylbutanoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 79013021
3-[cyclohexyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780503
3-[cyclopropyl(3-methylbutyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 78950757
3-[3-(dimethylamino)propyl-ethylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 102995404
3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781123
2-ethyl-3-(1-ethylsulfanylpropan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113499285

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 112662886) is 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)N(C)C(C)CSC.
What is the InChIKey of 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TWWFDQYUMGDGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-5-10-14(9(7-19-10)11(15)16)12(17)13(3)8(2)6-18-4/h8-10H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 306.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 112662886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).