5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid

C9H14N2O2S — CID 115422064

IUPAC5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCNCc1nc(C(=O)O)c(C)s1
InChIInChI=1S/C9H14N2O2S/c1-3-4-10-5-7-11-8(9(12)13)6(2)14-7/h10H,3-5H2,1-2H3,(H,12,13)
InChIKeyZJOBKAVKJJKKGP-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.65
Rot. Bonds5

About 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid

5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 115422064) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID115422064
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCNCc1nc(C(=O)O)c(C)s1
InChIInChI=1S/C9H14N2O2S/c1-3-4-10-5-7-11-8(9(12)13)6(2)14-7/h10H,3-5H2,1-2H3,(H,12,13)
InChIKeyZJOBKAVKJJKKGP-UHFFFAOYSA-N
XLogP1.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(acetamidomethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 110477259
2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422683
methyl 2-[(2-methoxyethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422071
5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid
CID 115422774
2-(cyclopropylmethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422719
5-methyl-2-[[2-oxo-2-(propylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 115423595
2-[[(2-ethylphenyl)sulfonylamino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 146140907
2-(diethylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422730
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
5-methyl-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
CID 117097221
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115567823
5-methyl-2-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 136572278

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid (CID 115422064) is 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid is CCCNCc1nc(C(=O)O)c(C)s1.
What is the InChIKey of 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZJOBKAVKJJKKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-4-10-5-7-11-8(9(12)13)6(2)14-7/h10H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).