4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid

C10H12N2O2S — CID 103266588

IUPAC4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC#CCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C10H12N2O2S/c1-2-3-4-5-11-6-8-7-15-9(12-8)10(13)14/h7,11H,4-6H2,1H3,(H,13,14)
InChIKeyCVGLPZFRSJZARC-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.34
Rot. Bonds5

About 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103266588) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103266588
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC#CCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C10H12N2O2S/c1-2-3-4-5-11-6-8-7-15-9(12-8)10(13)14/h7,11H,4-6H2,1H3,(H,13,14)
InChIKeyCVGLPZFRSJZARC-UHFFFAOYSA-N
XLogP1.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 114175672
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103253204
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504

Frequently Asked Questions

What is the IUPAC name of 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103266588) is 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid is CC#CCCNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is CVGLPZFRSJZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-3-4-5-11-6-8-7-15-9(12-8)10(13)14/h7,11H,4-6H2,1H3,(H,13,14).
What are the key properties of 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103266588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).