1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C12H16N2O3S — CID 54964654

IUPAC1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(C)N2CC(C(=O)O)CC2=O)s1
InChIInChI=1S/C12H16N2O3S/c1-6-11(18-8(3)13-6)7(2)14-5-9(12(16)17)4-10(14)15/h7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyKTPWDVBIYCPMOA-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.75
Rot. Bonds3

About 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 54964654) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID54964654
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(C(C)N2CC(C(=O)O)CC2=O)s1
InChIInChI=1S/C12H16N2O3S/c1-6-11(18-8(3)13-6)7(2)14-5-9(12(16)17)4-10(14)15/h7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyKTPWDVBIYCPMOA-UHFFFAOYSA-N
XLogP1.75
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
CID 70725064
1-[1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060911
1-[1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065895
N-methyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 71909363
(3R)-N-methyl-N-[(1R)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 97066942
(3R)-N-methyl-N-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 97066943
(3S)-N-methyl-N-[(1R)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 97066944
(3S)-N-methyl-N-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 97066945
3-Fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529677
1-[(4-Ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50958668
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 47317449
(3aS,6aS)-5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-2,3,4,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56882154

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 54964654) is 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1nc(C)c(C(C)N2CC(C(=O)O)CC2=O)s1.
What is the InChIKey of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KTPWDVBIYCPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-6-11(18-8(3)13-6)7(2)14-5-9(12(16)17)4-10(14)15/h7,9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54964654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).