4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C11H12N2O3S — CID 61422549

IUPAC4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(Cc1ccoc1)Cc1csc(C(=O)O)n1
InChIInChI=1S/C11H12N2O3S/c1-13(4-8-2-3-16-6-8)5-9-7-17-10(12-9)11(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyTWSHILOHZZIUEG-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.07
Rot. Bonds5

About 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 61422549) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID61422549
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(Cc1ccoc1)Cc1csc(C(=O)O)n1
InChIInChI=1S/C11H12N2O3S/c1-13(4-8-2-3-16-6-8)5-9-7-17-10(12-9)11(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyTWSHILOHZZIUEG-UHFFFAOYSA-N
XLogP2.07
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 61422549) is 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CN(Cc1ccoc1)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is TWSHILOHZZIUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-13(4-8-2-3-16-6-8)5-9-7-17-10(12-9)11(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 61422549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).