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

C13H11N3OS3 — CID 3003147

IUPAC6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C13H11N3OS3/c1-2-15-11(17)9-10(14-12(15)18)16(13(19)20-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,18)
InChIKeyXMGVOPKKSBBISJ-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.66
Rot. Bonds2

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

6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3003147) has the molecular formula C13H11N3OS3 and a molecular weight of 321.45 g/mol. Its IUPAC name is 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3003147
Molecular FormulaC13H11N3OS3
Molecular Weight321.45 g/mol
Exact Mass321.01
IUPAC Name6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C13H11N3OS3/c1-2-15-11(17)9-10(14-12(15)18)16(13(19)20-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,18)
InChIKeyXMGVOPKKSBBISJ-UHFFFAOYSA-N
XLogP3.66
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.66
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 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3003147) is 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCn1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O.
What is the InChIKey of 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XMGVOPKKSBBISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS3/c1-2-15-11(17)9-10(14-12(15)18)16(13(19)20-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,18).
What are the key properties of 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 321.45 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3003147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).