2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one

C7H3F3N2O2S2 — CID 151425173

IUPAC2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one
SMILESO=c1[nH]cc(C(F)(F)F)c2sc(SO)nc12
InChIInChI=1S/C7H3F3N2O2S2/c8-7(9,10)2-1-11-5(13)3-4(2)15-6(12-3)16-14/h1,14H,(H,11,13)
InChIKeyPBJFDGKHAJBLPF-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.57
Rot. Bonds1

About 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one

2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one (PubChem CID 151425173) has the molecular formula C7H3F3N2O2S2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one
PubChem CID151425173
Molecular FormulaC7H3F3N2O2S2
Molecular Weight268.24 g/mol
Exact Mass267.96
IUPAC Name2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one
SMILESO=c1[nH]cc(C(F)(F)F)c2sc(SO)nc12
InChIInChI=1S/C7H3F3N2O2S2/c8-7(9,10)2-1-11-5(13)3-4(2)15-6(12-3)16-14/h1,14H,(H,11,13)
InChIKeyPBJFDGKHAJBLPF-UHFFFAOYSA-N
XLogP2.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-7-(trifluoromethyl)-5H-thieno[3,2-c]pyridin-4-one
CID 73012527
3,5-bis(trifluoromethyl)-1H-pyrazin-2-one
CID 173378804
11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135407581
3-(difluoromethyl)-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carbaldehyde
CID 130085417
7-hydroxy-4-(trifluoromethyl)-2H-isoquinolin-1-one
CID 115063117
3-(difluoromethyl)-4-(hydroxymethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 130085385
8-methyl-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
CID 162604045
8-fluoro-4-(trifluoromethyl)-2H-isoquinolin-1-one
CID 115063130
5-methoxy-3-(trifluoromethyl)-1H-pyridin-2-one
CID 130953520
8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one
CID 115063131
2-[2-oxo-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 134663224
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130766616

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one?
The IUPAC name of 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one (CID 151425173) is 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one is O=c1[nH]cc(C(F)(F)F)c2sc(SO)nc12.
What is the InChIKey of 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one?
The InChIKey is PBJFDGKHAJBLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O2S2/c8-7(9,10)2-1-11-5(13)3-4(2)15-6(12-3)16-14/h1,14H,(H,11,13).
What are the key properties of 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one?
2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one has a molecular weight of 268.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfanyl-7-(trifluoromethyl)-5H-[1,3]thiazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 151425173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).