ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate

C14H11F3N2O2S — CID 638600

IUPACethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(n1)sc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H11F3N2O2S/c1-2-21-12(20)6-9-7-19-10-4-3-8(14(15,16)17)5-11(10)22-13(19)18-9/h3-5,7H,2,6H2,1H3
InChIKeyLNFGRHNAHQYQRL-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.67
Rot. Bonds3

About ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate

ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate (PubChem CID 638600) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate
PubChem CID638600
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Nameethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(n1)sc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H11F3N2O2S/c1-2-21-12(20)6-9-7-19-10-4-3-8(14(15,16)17)5-11(10)22-13(19)18-9/h3-5,7H,2,6H2,1H3
InChIKeyLNFGRHNAHQYQRL-UHFFFAOYSA-N
XLogP3.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Imidazo[2,1-b]benzothiazole-2-acetic acid, ethyl ester
CID 12312084
Ethyl 6-ethylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067620
2-(6-Imidazo[2,1-b]thiazolyl)acetic acid 1,3-benzothiazol-2-ylmethyl ester
CID 3000003
Ethyl 1-[(2-phenylimidazo[2,1-b][1,3]benzothiazol-7-yl)carbonyl]-4-piperidinecarboxylate
CID 16018516
Ethyl 8-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 394241
Ethyl 2,2-difluoro-2-(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)acetate
CID 177849911
Ethyl (4-imidazo(2,1-b)(1,3)benzothiazol-2-ylphenyl)acetate
CID 331585
Ethyl 2-(6-(4-fluorophenyl)imidazo[2,1-b]thiazol-3-yl)acetate
CID 1502166
6-(Trifluoromethyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
CID 10446679
2-[6-(Trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetic acid
CID 10470057
7-(Trifluoromethyl)imidazo[2,1-B]benzothiazole-2-carboxylic acid ethyl ester
CID 21608824
N,N-dimethyl-4-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]aniline
CID 66806035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate (CID 638600) is ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate is CCOC(=O)Cc1cn2c(n1)sc1cc(C(F)(F)F)ccc12.
What is the InChIKey of ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate?
The InChIKey is LNFGRHNAHQYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-2-21-12(20)6-9-7-19-10-4-3-8(14(15,16)17)5-11(10)22-13(19)18-9/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate?
ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate has a molecular weight of 328.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(trifluoromethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]acetate is sourced from PubChem (CID 638600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).