2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid

C9H12N2O2S — CID 174652890

IUPAC2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\CC)CCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O2S/c1-2-6(10)3-4-8-11-7(5-14-8)9(12)13/h5,10H,2-4H2,1H3,(H,12,13)/b10-6+
InChIKeyKIMBVXSVRRKUHO-UXBLZVDNSA-N
MW212.27 g/mol
LogP2.20
Rot. Bonds5

About 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid

2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 174652890) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid
PubChem CID174652890
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\CC)CCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O2S/c1-2-6(10)3-4-8-11-7(5-14-8)9(12)13/h5,10H,2-4H2,1H3,(H,12,13)/b10-6+
InChIKeyKIMBVXSVRRKUHO-UXBLZVDNSA-N
XLogP2.20
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-(propylsulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114806546
2-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
CID 94760699
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949
2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372831

Frequently Asked Questions

What is the IUPAC name of 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid (CID 174652890) is 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid is [H]/N=C(\CC)CCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KIMBVXSVRRKUHO-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-6(10)3-4-8-11-7(5-14-8)9(12)13/h5,10H,2-4H2,1H3,(H,12,13)/b10-6+.
What are the key properties of 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid?
2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iminopentyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174652890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).