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

C17H18N2O2S — CID 39160338

IUPAC2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCN(CC=C)Cc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-9-19(10-4-2)11-13-5-7-14(8-6-13)16-18-15(12-22-16)17(20)21/h3-8,12H,1-2,9-11H2,(H,20,21)
InChIKeyUAWMYPILARZNFO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.68
Rot. Bonds8

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

2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39160338) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39160338
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCN(CC=C)Cc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-9-19(10-4-2)11-13-5-7-14(8-6-13)16-18-15(12-22-16)17(20)21/h3-8,12H,1-2,9-11H2,(H,20,21)
InChIKeyUAWMYPILARZNFO-UHFFFAOYSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.68
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

2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-phenyl-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide
CID 134022260
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
2-[4-(2-prop-2-enylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22681836
2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 82178460
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
2-[(2-phenyl-1,3-thiazol-4-yl)methyl-prop-2-enylamino]ethanol
CID 115631926
[4-[[bis(prop-2-enyl)amino]methyl]phenyl]methanol
CID 83794067
2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 39160338) is 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid is C=CCN(CC=C)Cc1ccc(-c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UAWMYPILARZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-9-19(10-4-2)11-13-5-7-14(8-6-13)16-18-15(12-22-16)17(20)21/h3-8,12H,1-2,9-11H2,(H,20,21).
What are the key properties of 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39160338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).