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

C11H7N3OS2 — CID 135408962

IUPAC3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C11H7N3OS2/c15-10-8-9(12-6-13-10)14(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,15)
InChIKeyHRMVDGHIMMJLMB-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.50
Rot. Bonds1

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

3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135408962) has the molecular formula C11H7N3OS2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135408962
Molecular FormulaC11H7N3OS2
Molecular Weight261.33 g/mol
Exact Mass261.00
IUPAC Name3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C11H7N3OS2/c15-10-8-9(12-6-13-10)14(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,15)
InChIKeyHRMVDGHIMMJLMB-UHFFFAOYSA-N
XLogP2.50
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.50
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-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135408962) is 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HRMVDGHIMMJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3OS2/c15-10-8-9(12-6-13-10)14(11(16)17-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,15).
What are the key properties of 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 261.33 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135408962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).