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

C17H12FN3OS2 — CID 2859850

IUPAC5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2ccc(F)cc2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C17H12FN3OS2/c18-11-8-6-10(7-9-11)14-19-15-13(16(22)20-14)24-17(23)21(15)12-4-2-1-3-5-12/h1-9,14,19H,(H,20,22)
InChIKeyCJAXGSCKDJZZQT-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.26
Rot. Bonds2

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

5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 2859850) has the molecular formula C17H12FN3OS2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID2859850
Molecular FormulaC17H12FN3OS2
Molecular Weight357.44 g/mol
Exact Mass357.04
IUPAC Name5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2ccc(F)cc2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C17H12FN3OS2/c18-11-8-6-10(7-9-11)14-19-15-13(16(22)20-14)24-17(23)21(15)12-4-2-1-3-5-12/h1-9,14,19H,(H,20,22)
InChIKeyCJAXGSCKDJZZQT-UHFFFAOYSA-N
XLogP4.26
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 2859850) is 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=C1NC(c2ccc(F)cc2)Nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CJAXGSCKDJZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS2/c18-11-8-6-10(7-9-11)14-19-15-13(16(22)20-14)24-17(23)21(15)12-4-2-1-3-5-12/h1-9,14,19H,(H,20,22).
What are the key properties of 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 357.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 2859850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).