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

C23H21N2S2+ — CID 5362644

IUPAC(2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESC=CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC=C)Sc2ccccc21
InChIInChI=1S/C23H21N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h3-15H,1-2,16-17H2/q+1
InChIKeyQHFLVMNSPJMLJQ-UHFFFAOYSA-N
MW389.57 g/mol
LogP6.03
Rot. Bonds6

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

(2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (PubChem CID 5362644) has the molecular formula C23H21N2S2+ and a molecular weight of 389.57 g/mol. Its IUPAC name is (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
PubChem CID5362644
Molecular FormulaC23H21N2S2+
Molecular Weight389.57 g/mol
Exact Mass389.11
IUPAC Name(2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESC=CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC=C)Sc2ccccc21
InChIInChI=1S/C23H21N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h3-15H,1-2,16-17H2/q+1
InChIKeyQHFLVMNSPJMLJQ-UHFFFAOYSA-N
XLogP6.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (CID 5362644) is (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is C=CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC=C)Sc2ccccc21.
What is the InChIKey of (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The InChIKey is QHFLVMNSPJMLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h3-15H,1-2,16-17H2/q+1.
What are the key properties of (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
(2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 389.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-prop-2-enyl-2-[(E)-3-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 5362644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).