2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H18N4O3S — CID 63781366

IUPAC2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCCc1nccn1C
InChIInChI=1S/C12H18N4O3S/c1-8-16(9(7-20-8)11(17)18)12(19)14-4-3-10-13-5-6-15(10)2/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyPQBIQWINQSMNGC-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.52
Rot. Bonds4

About 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781366) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781366
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCCc1nccn1C
InChIInChI=1S/C12H18N4O3S/c1-8-16(9(7-20-8)11(17)18)12(19)14-4-3-10-13-5-6-15(10)2/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyPQBIQWINQSMNGC-UHFFFAOYSA-N
XLogP0.52
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-[(1-methylimidazol-2-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63776197
2-methyl-3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63824871
2-methyl-3-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780942
(2S,4S)-4-hydroxy-1-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64713411
3-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792064
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 116644735
2-amino-2-cyclopropyl-N-[2-(1-methylimidazol-2-yl)ethyl]propanamide
CID 61212990
1-amino-N-[2-(1-methylimidazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 81171638
4-[methyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66266922
N-[2-(1-methylimidazol-2-yl)ethyl]-4-(2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 75522573
2-methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 114188110

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63781366) is 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NCCc1nccn1C.
What is the InChIKey of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PQBIQWINQSMNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8-16(9(7-20-8)11(17)18)12(19)14-4-3-10-13-5-6-15(10)2/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).