2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine

C15H11F3N2OS2 — CID 118035761

IUPAC2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCC1C(c2nc3cc(C(F)(F)F)cnc3s2)=CC=CC1=S=O
InChIInChI=1S/C15H11F3N2OS2/c1-2-9-10(4-3-5-12(9)23-21)13-20-11-6-8(15(16,17)18)7-19-14(11)22-13/h3-7,9H,2H2,1H3
InChIKeyQOJJWWQVMSBXBP-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.07
Rot. Bonds2

About 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine

2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 118035761) has the molecular formula C15H11F3N2OS2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID118035761
Molecular FormulaC15H11F3N2OS2
Molecular Weight356.39 g/mol
Exact Mass356.03
IUPAC Name2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCC1C(c2nc3cc(C(F)(F)F)cnc3s2)=CC=CC1=S=O
InChIInChI=1S/C15H11F3N2OS2/c1-2-9-10(4-3-5-12(9)23-21)13-20-11-6-8(15(16,17)18)7-19-14(11)22-13/h3-7,9H,2H2,1H3
InChIKeyQOJJWWQVMSBXBP-UHFFFAOYSA-N
XLogP4.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-Pyridyl)benzothiazole
CID 235922
4-(3,4-Difluorophenyl)-2-pyridin-2-yl-1,3-thiazole
CID 2446134
2-Pyridin-4-yl-1,3-benzothiazole
CID 236319
2-Methyl-[1,3]thiazolo[4,5-c]pyridine
CID 640721
2-Chloro-[1,3]thiazolo[5,4-b]pyridine
CID 13342803
N-(2-methyl-5-(thiazolo[5,4-b]pyridin-2-yl)phenyl)ethanesulfonamide
CID 5310341
N-(4-thiazolo[5,4-b]pyridin-2-ylphenyl)ethanesulfonamide
CID 16194594
N-(2-methyl-3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)methanesulfonamide
CID 16194553
N-(3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)propane-1-sulfonamide
CID 16194580
2-fluoro-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzenesulfonamide
CID 16194619
N-(3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)ethanesulfonamide
CID 16194621
Thiazolo(4,5-c)quinoline, 2-methyl-, monohydrochloride
CID 3066128

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine (CID 118035761) is 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine is CCC1C(c2nc3cc(C(F)(F)F)cnc3s2)=CC=CC1=S=O.
What is the InChIKey of 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is QOJJWWQVMSBXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS2/c1-2-9-10(4-3-5-12(9)23-21)13-20-11-6-8(15(16,17)18)7-19-14(11)22-13/h3-7,9H,2H2,1H3.
What are the key properties of 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 356.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5-sulfinylcyclohexa-1,3-dien-1-yl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 118035761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).