5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid

C9H12N2O2S — CID 170495505

IUPAC5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCCC=Cc1scnc1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-10-5-3-2-4-7-8(9(12)13)11-6-14-7/h2,4,6,10H,3,5H2,1H3,(H,12,13)
InChIKeyINJSUGGWMFJSIF-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.46
Rot. Bonds5

About 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid

5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170495505) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
PubChem CID170495505
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCCC=Cc1scnc1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-10-5-3-2-4-7-8(9(12)13)11-6-14-7/h2,4,6,10H,3,5H2,1H3,(H,12,13)
InChIKeyINJSUGGWMFJSIF-UHFFFAOYSA-N
XLogP1.46
TPSA62.22 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 ≤ 51.46
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

5-Ethenyl-1,3-thiazole-4-carboxylic acid
CID 45121948
Methyl 5-(3-hydroxy-2-methylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 123675145
5-(3-Ethoxy-3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169480169
5-(3-Hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169453092
Ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 169453666
5-(3-Sulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169454888
5-(3-Acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169456940
5-(3-Oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169458870
5-(2-Carboxyethenyl)-1,3-thiazole-4-carboxylic acid
CID 169460350
3-(4-Ethoxycarbonyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 169460711
5-(3-Azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169461507
5-(3-Aminoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
CID 169463339

Frequently Asked Questions

What is the IUPAC name of 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid (CID 170495505) is 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid is CNCCC=Cc1scnc1C(=O)O.
What is the InChIKey of 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is INJSUGGWMFJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-10-5-3-2-4-7-8(9(12)13)11-6-14-7/h2,4,6,10H,3,5H2,1H3,(H,12,13).
What are the key properties of 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid?
5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170495505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).