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

C12H16N2O3S — CID 50958668

IUPAC1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1nc(C)sc1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H16N2O3S/c1-3-9-10(18-7(2)13-9)6-14-5-8(12(16)17)4-11(14)15/h8H,3-6H2,1-2H3,(H,16,17)
InChIKeyMFXAJXJPRIDFTQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.45
Rot. Bonds4

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

1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50958668) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50958668
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1nc(C)sc1CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H16N2O3S/c1-3-9-10(18-7(2)13-9)6-14-5-8(12(16)17)4-11(14)15/h8H,3-6H2,1-2H3,(H,16,17)
InChIKeyMFXAJXJPRIDFTQ-UHFFFAOYSA-N
XLogP1.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50958668) is 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CCc1nc(C)sc1CN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MFXAJXJPRIDFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-9-10(18-7(2)13-9)6-14-5-8(12(16)17)4-11(14)15/h8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).