5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C9H8F3NO3S — CID 126482540

IUPAC5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCOC/C=C/c1sc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H8F3NO3S/c1-16-4-2-3-5-6(7(14)15)13-8(17-5)9(10,11)12/h2-3H,4H2,1H3,(H,14,15)/b3-2+
InChIKeyYGWJXISAXASLJJ-NSCUHMNNSA-N
MW267.23 g/mol
LogP2.52
Rot. Bonds4

About 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 126482540) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID126482540
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCOC/C=C/c1sc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H8F3NO3S/c1-16-4-2-3-5-6(7(14)15)13-8(17-5)9(10,11)12/h2-3H,4H2,1H3,(H,14,15)/b3-2+
InChIKeyYGWJXISAXASLJJ-NSCUHMNNSA-N
XLogP2.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Fluorocyclohexa-1,5-dien-1-yl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 69936585
4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 126482294
ethyl 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461635
Ethyl 5-(3-methoxyprop-1-enyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135324032
Ethyl 4-(3-methoxyprop-1-enyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 135324617
ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 140768050
5-Ethenyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 168242018
Ethyl 5-ethenyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 170159932
4-(3-Methoxyprop-1-enyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 173665310
5-(3-Methoxyprop-1-enyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 173665335
2-(1,1-difluoroethyl)-4-[(E)-prop-1-enyl]-1,3-thiazole-5-carboxylic acid
CID 178546472
ethyl 2-(1,1-difluoroethyl)-4-[(E)-prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 178546841

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 126482540) is 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is COC/C=C/c1sc(C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YGWJXISAXASLJJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-16-4-2-3-5-6(7(14)15)13-8(17-5)9(10,11)12/h2-3H,4H2,1H3,(H,14,15)/b3-2+.
What are the key properties of 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126482540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).