(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole

C29H25N2OS2+ — CID 58708559

IUPAC(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)c2cc3ccccc3o2)Sc2ccccc21
InChIInChI=1S/C29H25N2OS2/c1-3-30-22-12-6-9-15-26(22)33-28(30)18-21(25-17-20-11-5-8-14-24(20)32-25)19-29-31(4-2)23-13-7-10-16-27(23)34-29/h5-19H,3-4H2,1-2H3/q+1
InChIKeyPHFBKGCXWUYRSE-UHFFFAOYSA-N
MW481.67 g/mol
LogP7.97
Rot. Bonds5

About (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole

(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 58708559) has the molecular formula C29H25N2OS2+ and a molecular weight of 481.67 g/mol. Its IUPAC name is (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
PubChem CID58708559
Molecular FormulaC29H25N2OS2+
Molecular Weight481.67 g/mol
Exact Mass481.14
IUPAC Name(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)c2cc3ccccc3o2)Sc2ccccc21
InChIInChI=1S/C29H25N2OS2/c1-3-30-22-12-6-9-15-26(22)33-28(30)18-21(25-17-20-11-5-8-14-24(20)32-25)19-29-31(4-2)23-13-7-10-16-27(23)34-29/h5-19H,3-4H2,1-2H3/q+1
InChIKeyPHFBKGCXWUYRSE-UHFFFAOYSA-N
XLogP7.97
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole with MolForge

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Related Compounds

3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-5-yl]oxy]-1,3-benzothiazole
CID 49832994
N-[4-(1,3-benzothiazol-2-yl)benzyl]-1-benzofuran-2-carboxamide
CID 1254657
1-(1-Benzofuran-2-yl)-2-(1,3-benzothiazol-2-ylthio)ethanone
CID 1517496
N'-{(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene}-N,N-diethylbenzene-1,4-diamine
CID 1822224
[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
CID 57391593
3-(1-benzofuran-2-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 72060238
(Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 135615831
S-(1,3-benzothiazol-2-yl) 5-phenylfuran-2-carbothioate
CID 168281068
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 6224077
1-Benzofuran-2-yl-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methanone
CID 8796842

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole (CID 58708559) is (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)c2cc3ccccc3o2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is PHFBKGCXWUYRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2OS2/c1-3-30-22-12-6-9-15-26(22)33-28(30)18-21(25-17-20-11-5-8-14-24(20)32-25)19-29-31(4-2)23-13-7-10-16-27(23)34-29/h5-19H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
(2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 481.67 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-2-(1-benzofuran-2-yl)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 58708559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).