3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C11H6FN3OS2 — CID 135436380

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1sc(=S)n2-c1ccc(F)cc1
InChIInChI=1S/C11H6FN3OS2/c12-6-1-3-7(4-2-6)15-9-8(18-11(15)17)10(16)14-5-13-9/h1-5H,(H,13,14,16)
InChIKeyGPHNFQGFAGCQNW-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.64
Rot. Bonds1

About 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135436380) has the molecular formula C11H6FN3OS2 and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135436380
Molecular FormulaC11H6FN3OS2
Molecular Weight279.32 g/mol
Exact Mass278.99
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1sc(=S)n2-c1ccc(F)cc1
InChIInChI=1S/C11H6FN3OS2/c12-6-1-3-7(4-2-6)15-9-8(18-11(15)17)10(16)14-5-13-9/h1-5H,(H,13,14,16)
InChIKeyGPHNFQGFAGCQNW-UHFFFAOYSA-N
XLogP2.64
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135463111
10-(4-fluorophenyl)-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
CID 46885951
3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidine-5-thiolate
CID 135733013
7-(4-fluorophenyl)-8-methyl-1H-purin-6-one
CID 137254746
3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 126479115
5-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135575716
5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135439745
3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4067371
2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3603376
2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 5046494
6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4068565
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135436380) is 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1sc(=S)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GPHNFQGFAGCQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3OS2/c12-6-1-3-7(4-2-6)15-9-8(18-11(15)17)10(16)14-5-13-9/h1-5H,(H,13,14,16).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 279.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135436380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).