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

C12H16N2O2S — CID 106178052

IUPAC4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCC2=CCCC2)cs1
InChIInChI=1S/C12H16N2O2S/c15-12(16)11-14-10(8-17-11)7-13-6-5-9-3-1-2-4-9/h3,8,13H,1-2,4-7H2,(H,15,16)
InChIKeyPAGPIUDPNBHEAH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.43
Rot. Bonds6

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

4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 106178052) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID106178052
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCC2=CCCC2)cs1
InChIInChI=1S/C12H16N2O2S/c15-12(16)11-14-10(8-17-11)7-13-6-5-9-3-1-2-4-9/h3,8,13H,1-2,4-7H2,(H,15,16)
InChIKeyPAGPIUDPNBHEAH-UHFFFAOYSA-N
XLogP2.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233886
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103242182
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
3-[2-(cyclopenten-1-yl)ethylamino]propanoic acid
CID 106173967
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-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106178511
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 106178052) is 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCCC2=CCCC2)cs1.
What is the InChIKey of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PAGPIUDPNBHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-12(16)11-14-10(8-17-11)7-13-6-5-9-3-1-2-4-9/h3,8,13H,1-2,4-7H2,(H,15,16).
What are the key properties of 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 106178052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).