3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

C32H28N5O2S2+ — CID 76627369

IUPAC3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
SMILESCN1C=CC=CC1=c1sc(=C2SC(=Nc3cccc[n+]3C)N(Cc3ccccc3)C2=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C32H28N5O2S2/c1-34-19-11-9-17-25(34)27-29(38)36(21-23-13-5-3-6-14-23)31(40-27)28-30(39)37(22-24-15-7-4-8-16-24)32(41-28)33-26-18-10-12-20-35(26)2/h3-20H,21-22H2,1-2H3/q+1
InChIKeyWRVCKHVSXGCUMN-UHFFFAOYSA-N
MW578.74 g/mol
LogP3.48
Rot. Bonds5

About 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (PubChem CID 76627369) has the molecular formula C32H28N5O2S2+ and a molecular weight of 578.74 g/mol. Its IUPAC name is 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
PubChem CID76627369
Molecular FormulaC32H28N5O2S2+
Molecular Weight578.74 g/mol
Exact Mass578.17
IUPAC Name3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
SMILESCN1C=CC=CC1=c1sc(=C2SC(=Nc3cccc[n+]3C)N(Cc3ccccc3)C2=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C32H28N5O2S2/c1-34-19-11-9-17-25(34)27-29(38)36(21-23-13-5-3-6-14-23)31(40-27)28-30(39)37(22-24-15-7-4-8-16-24)32(41-28)33-26-18-10-12-20-35(26)2/h3-20H,21-22H2,1-2H3/q+1
InChIKeyWRVCKHVSXGCUMN-UHFFFAOYSA-N
XLogP3.48
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (CID 76627369) is 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is CN1C=CC=CC1=c1sc(=C2SC(=Nc3cccc[n+]3C)N(Cc3ccccc3)C2=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The InChIKey is WRVCKHVSXGCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N5O2S2/c1-34-19-11-9-17-25(34)27-29(38)36(21-23-13-5-3-6-14-23)31(40-27)28-30(39)37(22-24-15-7-4-8-16-24)32(41-28)33-26-18-10-12-20-35(26)2/h3-20H,21-22H2,1-2H3/q+1.
What are the key properties of 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one has a molecular weight of 578.74 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[3-benzyl-2-(1-methylpyridin-1-ium-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 76627369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).