4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid

C13H10F3NO2S — CID 70992547

IUPAC4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2=CC=C(C(F)(F)F)CC=C2)sc1C(=O)O
InChIInChI=1S/C13H10F3NO2S/c1-7-10(12(18)19)20-11(17-7)8-3-2-4-9(6-5-8)13(14,15)16/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyFORUHAWVNAABDZ-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.98
Rot. Bonds2

About 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 70992547) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID70992547
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2=CC=C(C(F)(F)F)CC=C2)sc1C(=O)O
InChIInChI=1S/C13H10F3NO2S/c1-7-10(12(18)19)20-11(17-7)8-3-2-4-9(6-5-8)13(14,15)16/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyFORUHAWVNAABDZ-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid (CID 70992547) is 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(C2=CC=C(C(F)(F)F)CC=C2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is FORUHAWVNAABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-7-10(12(18)19)20-11(17-7)8-3-2-4-9(6-5-8)13(14,15)16/h2-3,5-6H,4H2,1H3,(H,18,19).
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70992547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).