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

C16H9FN4OS2 — CID 155807187

IUPAC3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2cccnc2)nc2c1sc(=S)n2-c1ccc(F)cc1
InChIInChI=1S/C16H9FN4OS2/c17-10-3-5-11(6-4-10)21-14-12(24-16(21)23)15(22)20-13(19-14)9-2-1-7-18-8-9/h1-8H,(H,19,20,22)
InChIKeyJNCFWPRHFLSQAG-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.71
Rot. Bonds2

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

3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 155807187) has the molecular formula C16H9FN4OS2 and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID155807187
Molecular FormulaC16H9FN4OS2
Molecular Weight356.41 g/mol
Exact Mass356.02
IUPAC Name3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2cccnc2)nc2c1sc(=S)n2-c1ccc(F)cc1
InChIInChI=1S/C16H9FN4OS2/c17-10-3-5-11(6-4-10)21-14-12(24-16(21)23)15(22)20-13(19-14)9-2-1-7-18-8-9/h1-8H,(H,19,20,22)
InChIKeyJNCFWPRHFLSQAG-UHFFFAOYSA-N
XLogP3.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Allyl-4-amino-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 752648
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyridin-3-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010226
4-Amino-3-ethyl-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3241709
4-amino-3-(4-methylphenyl)-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1300595
3-(4-Fluorophenyl)-5-(3-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1328901
(5Z)-2-anilino-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one
CID 135547118
1-(5,5-Dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(3-methylpyridin-2-yl)-3-phenylurea
CID 658217
4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 698207
3-[(5Z)-5-(2-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(pyridin-2-yl)propanamide
CID 1371018
3-(4-Fluorophenyl)-5-(3-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1559165
2-[(6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-2-pyridinylacetamide
CID 135485463

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 155807187) is 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(-c2cccnc2)nc2c1sc(=S)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JNCFWPRHFLSQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4OS2/c17-10-3-5-11(6-4-10)21-14-12(24-16(21)23)15(22)20-13(19-14)9-2-1-7-18-8-9/h1-8H,(H,19,20,22).
What are the key properties of 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 356.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-pyridin-3-yl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155807187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).