5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid

C13H18N2O2S — CID 82069098

IUPAC5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
SMILESC=CCN(CC=C)Cc1sc(CC)nc1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-4-7-15(8-5-2)9-10-12(13(16)17)14-11(6-3)18-10/h4-5H,1-2,6-9H2,3H3,(H,16,17)
InChIKeyWUGDDTFHROCLFT-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.58
Rot. Bonds8

About 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid

5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 82069098) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID82069098
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
SMILESC=CCN(CC=C)Cc1sc(CC)nc1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-4-7-15(8-5-2)9-10-12(13(16)17)14-11(6-3)18-10/h4-5H,1-2,6-9H2,3H3,(H,16,17)
InChIKeyWUGDDTFHROCLFT-UHFFFAOYSA-N
XLogP2.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[bis(2-methoxyethyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 82069049
5-(diethylaminomethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 82069110
2-[(dimethylamino)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 70211359
2-(2-aminoethyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 83531807
2-[5-(diethylaminomethyl)-2-ethyl-1,3-thiazol-4-yl]acetic acid
CID 82069250
2-[5-[(dipropylamino)methyl]-2-ethyl-1,3-thiazol-4-yl]acetic acid
CID 82069200
2-[[bis(prop-2-enyl)amino]methyl]-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 82227497
2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 91212946
2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 79275716
3-[[bis(prop-2-enyl)amino]methyl]-7-methylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 39122077
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid
CID 82069104

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid (CID 82069098) is 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid is C=CCN(CC=C)Cc1sc(CC)nc1C(=O)O.
What is the InChIKey of 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WUGDDTFHROCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-7-15(8-5-2)9-10-12(13(16)17)14-11(6-3)18-10/h4-5H,1-2,6-9H2,3H3,(H,16,17).
What are the key properties of 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid?
5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82069098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).