2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol

C16H10F6N2S2 — CID 118035539

IUPAC2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol
SMILESCCc1c(-c2nc3cc(C(F)(F)F)cnc3s2)ccc(C(F)(F)F)c1S
InChIInChI=1S/C16H10F6N2S2/c1-2-8-9(3-4-10(12(8)25)16(20,21)22)13-24-11-5-7(15(17,18)19)6-23-14(11)26-13/h3-6,25H,2H2,1H3
InChIKeyCQRBMFYDBAWCIC-UHFFFAOYSA-N
MW408.39 g/mol
LogP6.25
Rot. Bonds2

About 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol

2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol (PubChem CID 118035539) has the molecular formula C16H10F6N2S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol.

Molecular Properties

Compound Name2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol
PubChem CID118035539
Molecular FormulaC16H10F6N2S2
Molecular Weight408.39 g/mol
Exact Mass408.02
IUPAC Name2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol
SMILESCCc1c(-c2nc3cc(C(F)(F)F)cnc3s2)ccc(C(F)(F)F)c1S
InChIInChI=1S/C16H10F6N2S2/c1-2-8-9(3-4-10(12(8)25)16(20,21)22)13-24-11-5-7(15(17,18)19)6-23-14(11)26-13/h3-6,25H,2H2,1H3
InChIKeyCQRBMFYDBAWCIC-UHFFFAOYSA-N
XLogP6.25
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol with MolForge

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Related Compounds

2-ethyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-(trifluoromethyl)benzenethiol
CID 118035350
2-methyl-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 122608305
2-(3-chloro-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 71246799
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-[1,3]thiazolo[5,4-b]pyridine
CID 90275810
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
5-ethyl-3-(trifluoromethyl)-1,6-naphthyridine
CID 70642178
2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 79530408
4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
CID 43247361
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
azane;2,3-diethyl-4-(trifluoromethyl)pyridine
CID 174607382
1,2-dichloro-3-ethyl-4-(trifluoromethyl)benzene
CID 122548871
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol?
The IUPAC name of 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol (CID 118035539) is 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol.
What is the SMILES notation for 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol?
The canonical SMILES for 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol is CCc1c(-c2nc3cc(C(F)(F)F)cnc3s2)ccc(C(F)(F)F)c1S.
What is the InChIKey of 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol?
The InChIKey is CQRBMFYDBAWCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2S2/c1-2-8-9(3-4-10(12(8)25)16(20,21)22)13-24-11-5-7(15(17,18)19)6-23-14(11)26-13/h3-6,25H,2H2,1H3.
What are the key properties of 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol?
2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol has a molecular weight of 408.39 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzenethiol is sourced from PubChem (CID 118035539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).