(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole

C26H31N2S2+ — CID 177477613

IUPAC(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
SMILESCCCCN1/C(=C\C(C)=C\c2sc3ccccc3[n+]2CCCC)Sc2ccccc21
InChIInChI=1S/C26H31N2S2/c1-4-6-16-27-21-12-8-10-14-23(21)29-25(27)18-20(3)19-26-28(17-7-5-2)22-13-9-11-15-24(22)30-26/h8-15,18-19H,4-7,16-17H2,1-3H3/q+1
InChIKeyKOANCRXXTUKVFI-UHFFFAOYSA-N
MW435.68 g/mol
LogP7.65
Rot. Bonds8

About (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole

(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole (PubChem CID 177477613) has the molecular formula C26H31N2S2+ and a molecular weight of 435.68 g/mol. Its IUPAC name is (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
PubChem CID177477613
Molecular FormulaC26H31N2S2+
Molecular Weight435.68 g/mol
Exact Mass435.19
IUPAC Name(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
SMILESCCCCN1/C(=C\C(C)=C\c2sc3ccccc3[n+]2CCCC)Sc2ccccc21
InChIInChI=1S/C26H31N2S2/c1-4-6-16-27-21-12-8-10-14-23(21)29-25(27)18-20(3)19-26-28(17-7-5-2)22-13-9-11-15-24(22)30-26/h8-15,18-19H,4-7,16-17H2,1-3H3/q+1
InChIKeyKOANCRXXTUKVFI-UHFFFAOYSA-N
XLogP7.65
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.68
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-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

Related Compounds

(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
CID 57017652
(2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide
CID 118731744
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
N,N-diethylethanamine;hydron;3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 164512030
trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 58716187
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;ethyl sulfate
CID 5484836
triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
CID 23104964
2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
CID 136811996

Frequently Asked Questions

What is the IUPAC name of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole (CID 177477613) is (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole is CCCCN1/C(=C\C(C)=C\c2sc3ccccc3[n+]2CCCC)Sc2ccccc21.
What is the InChIKey of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole?
The InChIKey is KOANCRXXTUKVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2S2/c1-4-6-16-27-21-12-8-10-14-23(21)29-25(27)18-20(3)19-26-28(17-7-5-2)22-13-9-11-15-24(22)30-26/h8-15,18-19H,4-7,16-17H2,1-3H3/q+1.
What are the key properties of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole?
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole has a molecular weight of 435.68 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 177477613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).