2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid

C10H5F3N2O2S2 — CID 167968760

IUPAC2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/C=C/c2ncc(C(F)(F)F)s2)n1
InChIInChI=1S/C10H5F3N2O2S2/c11-10(12,13)6-3-14-7(19-6)1-2-8-15-5(4-18-8)9(16)17/h1-4H,(H,16,17)/b2-1+
InChIKeyXIYDAPJLBDJJES-OWOJBTEDSA-N
MW306.29 g/mol
LogP3.49
Rot. Bonds3

About 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid

2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167968760) has the molecular formula C10H5F3N2O2S2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167968760
Molecular FormulaC10H5F3N2O2S2
Molecular Weight306.29 g/mol
Exact Mass305.97
IUPAC Name2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(/C=C/c2ncc(C(F)(F)F)s2)n1
InChIInChI=1S/C10H5F3N2O2S2/c11-10(12,13)6-3-14-7(19-6)1-2-8-15-5(4-18-8)9(16)17/h1-4H,(H,16,17)/b2-1+
InChIKeyXIYDAPJLBDJJES-OWOJBTEDSA-N
XLogP3.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-thiophen-3-ylethenyl]-1,3-thiazole-4-carboxylic acid
CID 166178289
2-[(E)-2-(1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 167897593
2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 138003012
2-[(E)-2-(3-cyclopropyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 166293139
2-chloro-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 70024708
2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 87450920
1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 122064404
2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 167866848
2-[(Z)-3-(dimethylamino)-2-hydroxyprop-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 135709714
2-[(E)-[tert-butyl(dimethyl)silyl]oxyiminomethyl]-1,3-thiazole-4-carboxylic acid
CID 11471710
5-hydroxy-6-[5-(trifluoromethyl)thiophen-2-yl]pyridine-2-carboxylic acid
CID 18778997
3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 169481820

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid (CID 167968760) is 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(/C=C/c2ncc(C(F)(F)F)s2)n1.
What is the InChIKey of 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XIYDAPJLBDJJES-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H5F3N2O2S2/c11-10(12,13)6-3-14-7(19-6)1-2-8-15-5(4-18-8)9(16)17/h1-4H,(H,16,17)/b2-1+.
What are the key properties of 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167968760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).