4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid

C12H12N2O3S2 — CID 16641986

IUPAC4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)NCc2cccs2)sc1C(=O)O
InChIInChI=1S/C12H12N2O3S2/c1-7-11(12(16)17)19-10(14-7)5-9(15)13-6-8-3-2-4-18-8/h2-4H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyCLUJQUGENLKTHK-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.07
Rot. Bonds5

About 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 16641986) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID16641986
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)NCc2cccs2)sc1C(=O)O
InChIInChI=1S/C12H12N2O3S2/c1-7-11(12(16)17)19-10(14-7)5-9(15)13-6-8-3-2-4-18-8/h2-4H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyCLUJQUGENLKTHK-UHFFFAOYSA-N
XLogP2.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid (CID 16641986) is 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CC(=O)NCc2cccs2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CLUJQUGENLKTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-7-11(12(16)17)19-10(14-7)5-9(15)13-6-8-3-2-4-18-8/h2-4H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 16641986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).