2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C18H20N2O2S — CID 39161100

IUPAC2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CC[NH+](CC=C)Cc1ccc(-c2nc(C)c(C(=O)[O-])s2)cc1
InChIInChI=1S/C18H20N2O2S/c1-4-10-20(11-5-2)12-14-6-8-15(9-7-14)17-19-13(3)16(23-17)18(21)22/h4-9H,1-2,10-12H2,3H3,(H,21,22)
InChIKeyWRSDJRJSPGDLBL-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.24
Rot. Bonds8

About 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate

2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39161100) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39161100
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CC[NH+](CC=C)Cc1ccc(-c2nc(C)c(C(=O)[O-])s2)cc1
InChIInChI=1S/C18H20N2O2S/c1-4-10-20(11-5-2)12-14-6-8-15(9-7-14)17-19-13(3)16(23-17)18(21)22/h4-9H,1-2,10-12H2,3H3,(H,21,22)
InChIKeyWRSDJRJSPGDLBL-UHFFFAOYSA-N
XLogP1.24
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.24
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

4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42261961
4-methyl-2-[4-[(3-methylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745349
4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895987
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745333
4-methyl-2-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745336
4-methyl-2-[4-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895985
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)benzaldehyde
CID 143281341
4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 94805015
4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 39160910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 39161100) is 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate is C=CC[NH+](CC=C)Cc1ccc(-c2nc(C)c(C(=O)[O-])s2)cc1.
What is the InChIKey of 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WRSDJRJSPGDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-4-10-20(11-5-2)12-14-6-8-15(9-7-14)17-19-13(3)16(23-17)18(21)22/h4-9H,1-2,10-12H2,3H3,(H,21,22).
What are the key properties of 2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 328.44 g/mol, XLogP of 1.24, 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)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39161100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).