7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C17H15N3O2S — CID 720077

IUPAC7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN=c3sc(=Cc4ccco4)c(=O)n3C2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-4-6-13(7-5-12)19-10-18-17-20(11-19)16(21)15(23-17)9-14-3-2-8-22-14/h2-9H,10-11H2,1H3
InChIKeyIAQCGMRGMMJFED-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.69
Rot. Bonds2

About 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 720077) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID720077
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN=c3sc(=Cc4ccco4)c(=O)n3C2)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-4-6-13(7-5-12)19-10-18-17-20(11-19)16(21)15(23-17)9-14-3-2-8-22-14/h2-9H,10-11H2,1H3
InChIKeyIAQCGMRGMMJFED-UHFFFAOYSA-N
XLogP1.69
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 720077) is 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is Cc1ccc(N2CN=c3sc(=Cc4ccco4)c(=O)n3C2)cc1.
What is the InChIKey of 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is IAQCGMRGMMJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-4-6-13(7-5-12)19-10-18-17-20(11-19)16(21)15(23-17)9-14-3-2-8-22-14/h2-9H,10-11H2,1H3.
What are the key properties of 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 325.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 720077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).