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

C18H15N3OS2 — CID 3121403

IUPAC5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIInChI=1S/C18H15N3OS2/c1-11-7-9-12(10-8-11)15-19-16-14(17(22)20-15)24-18(23)21(16)13-5-3-2-4-6-13/h2-10,15,19H,1H3,(H,20,22)
InChIKeyZDLYCTHVBVAONV-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.43
Rot. Bonds2

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

5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3121403) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3121403
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIInChI=1S/C18H15N3OS2/c1-11-7-9-12(10-8-11)15-19-16-14(17(22)20-15)24-18(23)21(16)13-5-3-2-4-6-13/h2-10,15,19H,1H3,(H,20,22)
InChIKeyZDLYCTHVBVAONV-UHFFFAOYSA-N
XLogP4.43
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.43
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 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3121403) is 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZDLYCTHVBVAONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-11-7-9-12(10-8-11)15-19-16-14(17(22)20-15)24-18(23)21(16)13-5-3-2-4-6-13/h2-10,15,19H,1H3,(H,20,22).
What are the key properties of 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 353.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3121403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).