4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid

C11H16N2O3S — CID 114358688

IUPAC4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCOCCNCc1nc(C2CC2)c(C(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-16-5-4-12-6-8-13-9(7-2-3-7)10(17-8)11(14)15/h7,12H,2-6H2,1H3,(H,14,15)
InChIKeyJVHAHOZSVWGKIG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.45
Rot. Bonds7

About 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid

4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 114358688) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID114358688
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCOCCNCc1nc(C2CC2)c(C(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-16-5-4-12-6-8-13-9(7-2-3-7)10(17-8)11(14)15/h7,12H,2-6H2,1H3,(H,14,15)
InChIKeyJVHAHOZSVWGKIG-UHFFFAOYSA-N
XLogP1.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.45
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-cyclopropyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226918
1-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 82437515
N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
CID 82436086
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
methyl 2-[(2-methoxyethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422071
4-cyclopropyl-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 63916238
4-cyclopropyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 114360258
4-cyclopropyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227364
4-(4-butylcyclohexyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 94970667
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360231
2-[(cyclopropylamino)methyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358664
4-cyclopropyl-2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-5-carboxylic acid
CID 114360159

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 114358688) is 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid is COCCNCc1nc(C2CC2)c(C(=O)O)s1.
What is the InChIKey of 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JVHAHOZSVWGKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-5-4-12-6-8-13-9(7-2-3-7)10(17-8)11(14)15/h7,12H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114358688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).