5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C9H7F3N2O2S2 — CID 172692552

IUPAC5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCCSc1cnc2sc(C(=O)O)c(C(F)(F)F)n12
InChIInChI=1S/C9H7F3N2O2S2/c1-2-17-4-3-13-8-14(4)6(9(10,11)12)5(18-8)7(15)16/h3H,2H2,1H3,(H,15,16)
InChIKeyBWMOQJNROOSQIU-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.22
Rot. Bonds3

About 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 172692552) has the molecular formula C9H7F3N2O2S2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID172692552
Molecular FormulaC9H7F3N2O2S2
Molecular Weight296.30 g/mol
Exact Mass295.99
IUPAC Name5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCCSc1cnc2sc(C(=O)O)c(C(F)(F)F)n12
InChIInChI=1S/C9H7F3N2O2S2/c1-2-17-4-3-13-8-14(4)6(9(10,11)12)5(18-8)7(15)16/h3H,2H2,1H3,(H,15,16)
InChIKeyBWMOQJNROOSQIU-UHFFFAOYSA-N
XLogP3.22
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 172692552) is 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CCSc1cnc2sc(C(=O)O)c(C(F)(F)F)n12.
What is the InChIKey of 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is BWMOQJNROOSQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S2/c1-2-17-4-3-13-8-14(4)6(9(10,11)12)5(18-8)7(15)16/h3H,2H2,1H3,(H,15,16).
What are the key properties of 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 172692552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).