7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C18H14IN3OS — CID 3528481

IUPAC7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccccc2)sc2n1CN(c1ccc(I)cc1)CN=2
InChIInChI=1S/C18H14IN3OS/c19-14-6-8-15(9-7-14)21-11-20-18-22(12-21)17(23)16(24-18)10-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyLUPAAHUKIOXGDR-UHFFFAOYSA-N
MW447.30 g/mol
LogP2.40
Rot. Bonds2

About 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 3528481) has the molecular formula C18H14IN3OS and a molecular weight of 447.30 g/mol. Its IUPAC name is 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID3528481
Molecular FormulaC18H14IN3OS
Molecular Weight447.30 g/mol
Exact Mass446.99
IUPAC Name7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=c1c(=Cc2ccccc2)sc2n1CN(c1ccc(I)cc1)CN=2
InChIInChI=1S/C18H14IN3OS/c19-14-6-8-15(9-7-14)21-11-20-18-22(12-21)17(23)16(24-18)10-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyLUPAAHUKIOXGDR-UHFFFAOYSA-N
XLogP2.40
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-benzylidene-3-(3,4-dimethylphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 930345
7-benzylidene-3-(4-ethoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3353209
(7Z)-7-[[4-(dimethylamino)phenyl]methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1049721
3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 4637841
(7E)-7-[(2-chlorophenyl)methylidene]-3-phenyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155565523
(7E)-3-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155542372
(7Z)-7-[(3-chlorophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1310748
7-[(3-bromophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3765745
3-(4-acetylphenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1388029
3-(4-nitrophenyl)-7-(pyridin-4-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 2904003
(7Z)-3-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 6514091
3-(4-chlorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 3756170

Frequently Asked Questions

What is the IUPAC name of 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 3528481) is 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccccc2)sc2n1CN(c1ccc(I)cc1)CN=2.
What is the InChIKey of 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is LUPAAHUKIOXGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3OS/c19-14-6-8-15(9-7-14)21-11-20-18-22(12-21)17(23)16(24-18)10-13-4-2-1-3-5-13/h1-10H,11-12H2.
What are the key properties of 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 447.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylidene-3-(4-iodophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 3528481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).