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

C19H15N3OS3 — CID 5157838

IUPAC3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(C)c1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21
InChIInChI=1S/C19H15N3OS3/c1-11-7-6-8-12(2)14(11)22-16-15(26-19(22)25)17(23)21(18(24)20-16)13-9-4-3-5-10-13/h3-10H,1-2H3,(H,20,24)
InChIKeyLHHLDBMEBIWNDT-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.25
Rot. Bonds2

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

3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5157838) has the molecular formula C19H15N3OS3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID5157838
Molecular FormulaC19H15N3OS3
Molecular Weight397.55 g/mol
Exact Mass397.04
IUPAC Name3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(C)c1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21
InChIInChI=1S/C19H15N3OS3/c1-11-7-6-8-12(2)14(11)22-16-15(26-19(22)25)17(23)21(18(24)20-16)13-9-4-3-5-10-13/h3-10H,1-2H3,(H,20,24)
InChIKeyLHHLDBMEBIWNDT-UHFFFAOYSA-N
XLogP5.25
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.25
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-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5157838) is 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1cccc(C)c1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21.
What is the InChIKey of 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LHHLDBMEBIWNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS3/c1-11-7-6-8-12(2)14(11)22-16-15(26-19(22)25)17(23)21(18(24)20-16)13-9-4-3-5-10-13/h3-10H,1-2H3,(H,20,24).
What are the key properties of 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 397.55 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5157838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).