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

C17H11N3OS3 — CID 3003120

IUPAC3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2sc(=S)n(-c3ccccc3)c2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H11N3OS3/c21-15-13-14(18-16(22)20(15)12-9-5-2-6-10-12)19(17(23)24-13)11-7-3-1-4-8-11/h1-10H,(H,18,22)
InChIKeyLJPYMEUGNUFYFF-UHFFFAOYSA-N
MW369.50 g/mol
LogP4.63
Rot. Bonds2

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

3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3003120) has the molecular formula C17H11N3OS3 and a molecular weight of 369.50 g/mol. Its IUPAC name is 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3003120
Molecular FormulaC17H11N3OS3
Molecular Weight369.50 g/mol
Exact Mass369.01
IUPAC Name3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2sc(=S)n(-c3ccccc3)c2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H11N3OS3/c21-15-13-14(18-16(22)20(15)12-9-5-2-6-10-12)19(17(23)24-13)11-7-3-1-4-8-11/h1-10H,(H,18,22)
InChIKeyLJPYMEUGNUFYFF-UHFFFAOYSA-N
XLogP4.63
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3003120) is 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1c2sc(=S)n(-c3ccccc3)c2[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LJPYMEUGNUFYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3OS3/c21-15-13-14(18-16(22)20(15)12-9-5-2-6-10-12)19(17(23)24-13)11-7-3-1-4-8-11/h1-10H,(H,18,22).
What are the key properties of 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 369.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3003120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).