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

C18H12FN3OS2 — CID 135416653

IUPAC3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2ccccc2F)nc2c1sc(=S)n2Cc1ccccc1
InChIInChI=1S/C18H12FN3OS2/c19-13-9-5-4-8-12(13)15-20-16-14(17(23)21-15)25-18(24)22(16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21,23)
InChIKeyPOCGIZKEUMLOBF-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.37
Rot. Bonds3

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

3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135416653) has the molecular formula C18H12FN3OS2 and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135416653
Molecular FormulaC18H12FN3OS2
Molecular Weight369.45 g/mol
Exact Mass369.04
IUPAC Name3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(-c2ccccc2F)nc2c1sc(=S)n2Cc1ccccc1
InChIInChI=1S/C18H12FN3OS2/c19-13-9-5-4-8-12(13)15-20-16-14(17(23)21-15)25-18(24)22(16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21,23)
InChIKeyPOCGIZKEUMLOBF-UHFFFAOYSA-N
XLogP4.37
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135416653) is 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(-c2ccccc2F)nc2c1sc(=S)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is POCGIZKEUMLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS2/c19-13-9-5-4-8-12(13)15-20-16-14(17(23)21-15)25-18(24)22(16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21,23).
What are the key properties of 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 369.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135416653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).