4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

C11H12N2O3S — CID 103242182

IUPAC4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCc2ccco2)cs1
InChIInChI=1S/C11H12N2O3S/c14-11(15)10-13-8(7-17-10)6-12-4-3-9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,14,15)
InChIKeyKNUVLLPNAKOFDZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.77
Rot. Bonds6

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

4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103242182) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103242182
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCc2ccco2)cs1
InChIInChI=1S/C11H12N2O3S/c14-11(15)10-13-8(7-17-10)6-12-4-3-9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,14,15)
InChIKeyKNUVLLPNAKOFDZ-UHFFFAOYSA-N
XLogP1.77
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233886
4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
2-[2-(furan-2-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 80569145
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
2-(furan-2-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 43395504

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103242182) is 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCCc2ccco2)cs1.
What is the InChIKey of 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is KNUVLLPNAKOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-11(15)10-13-8(7-17-10)6-12-4-3-9-2-1-5-16-9/h1-2,5,7,12H,3-4,6H2,(H,14,15).
What are the key properties of 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103242182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).