5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole

C33H25N2O2S2+ — CID 58679689

IUPAC5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
SMILESCN1C(=CC(=Cc2sc3ccc(-c4ccco4)cc3[n+]2C)c2ccccc2)Sc2ccc(-c3ccco3)cc21
InChIInChI=1S/C33H25N2O2S2/c1-34-26-18-23(28-10-6-16-36-28)12-14-30(26)38-32(34)20-25(22-8-4-3-5-9-22)21-33-35(2)27-19-24(13-15-31(27)39-33)29-11-7-17-37-29/h3-21H,1-2H3/q+1
InChIKeyAWMABCMBKSBIGJ-UHFFFAOYSA-N
MW545.71 g/mol
LogP8.87
Rot. Bonds5

About 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole

5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole (PubChem CID 58679689) has the molecular formula C33H25N2O2S2+ and a molecular weight of 545.71 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
PubChem CID58679689
Molecular FormulaC33H25N2O2S2+
Molecular Weight545.71 g/mol
Exact Mass545.14
IUPAC Name5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
SMILESCN1C(=CC(=Cc2sc3ccc(-c4ccco4)cc3[n+]2C)c2ccccc2)Sc2ccc(-c3ccco3)cc21
InChIInChI=1S/C33H25N2O2S2/c1-34-26-18-23(28-10-6-16-36-28)12-14-30(26)38-32(34)20-25(22-8-4-3-5-9-22)21-33-35(2)27-19-24(13-15-31(27)39-33)29-11-7-17-37-29/h3-21H,1-2H3/q+1
InChIKeyAWMABCMBKSBIGJ-UHFFFAOYSA-N
XLogP8.87
TPSA33.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole (CID 58679689) is 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole is CN1C(=CC(=Cc2sc3ccc(-c4ccco4)cc3[n+]2C)c2ccccc2)Sc2ccc(-c3ccco3)cc21.
What is the InChIKey of 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is AWMABCMBKSBIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2O2S2/c1-34-26-18-23(28-10-6-16-36-28)12-14-30(26)38-32(34)20-25(22-8-4-3-5-9-22)21-33-35(2)27-19-24(13-15-31(27)39-33)29-11-7-17-37-29/h3-21H,1-2H3/q+1.
What are the key properties of 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole?
5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 545.71 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 58679689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).