3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C12H17N3O3S2 — CID 66388983

IUPAC3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1csc(CCN)n1
InChIInChI=1S/C12H17N3O3S2/c1-2-10-15(8(6-20-10)12(17)18)11(16)7-5-19-9(14-7)3-4-13/h5,8,10H,2-4,6,13H2,1H3,(H,17,18)
InChIKeyYJXHWEPCBCQAJC-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.02
Rot. Bonds5

About 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 66388983) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID66388983
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1csc(CCN)n1
InChIInChI=1S/C12H17N3O3S2/c1-2-10-15(8(6-20-10)12(17)18)11(16)7-5-19-9(14-7)3-4-13/h5,8,10H,2-4,6,13H2,1H3,(H,17,18)
InChIKeyYJXHWEPCBCQAJC-UHFFFAOYSA-N
XLogP1.02
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 66380813
2-ethyl-3-(1-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 103116824
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 66391047
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4,4-diethylpiperidin-1-yl)methanone
CID 66390323
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 66389368
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 66389168
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120624999
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
(4R)-3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 66376704
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethyl-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 120629930
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
CID 124515136

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 66388983) is 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)c1csc(CCN)n1.
What is the InChIKey of 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YJXHWEPCBCQAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-2-10-15(8(6-20-10)12(17)18)11(16)7-5-19-9(14-7)3-4-13/h5,8,10H,2-4,6,13H2,1H3,(H,17,18).
What are the key properties of 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 66388983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).