3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C17H13N3OS2 — CID 2860217

IUPAC3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C17H13N3OS2/c21-16-13-15(18-14(19-16)11-7-3-1-4-8-11)20(17(22)23-13)12-9-5-2-6-10-12/h1-10,14,18H,(H,19,21)
InChIKeyBVIPZHBRIXVNFK-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.12
Rot. Bonds2

About 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 2860217) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID2860217
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C17H13N3OS2/c21-16-13-15(18-14(19-16)11-7-3-1-4-8-11)20(17(22)23-13)12-9-5-2-6-10-12/h1-10,14,18H,(H,19,21)
InChIKeyBVIPZHBRIXVNFK-UHFFFAOYSA-N
XLogP4.12
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.12
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 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 2860217) is 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BVIPZHBRIXVNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c21-16-13-15(18-14(19-16)11-7-3-1-4-8-11)20(17(22)23-13)12-9-5-2-6-10-12/h1-10,14,18H,(H,19,21).
What are the key properties of 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 339.45 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 2860217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).