2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol

C24H19N2OS2+ — CID 54260021

IUPAC2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol
SMILESOc1ccccc1C[n+]1c(C=CCc2nc3ccccc3s2)sc2ccccc21
InChIInChI=1S/C24H18N2OS2/c27-20-11-4-1-8-17(20)16-26-19-10-3-6-13-22(19)29-24(26)15-7-14-23-25-18-9-2-5-12-21(18)28-23/h1-13,15H,14,16H2/p+1
InChIKeyRCVOPHVIFFIVKF-UHFFFAOYSA-O
MW415.56 g/mol
LogP5.81
Rot. Bonds5

About 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol

2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol (PubChem CID 54260021) has the molecular formula C24H19N2OS2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol
PubChem CID54260021
Molecular FormulaC24H19N2OS2+
Molecular Weight415.56 g/mol
Exact Mass415.09
IUPAC Name2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol
SMILESOc1ccccc1C[n+]1c(C=CCc2nc3ccccc3s2)sc2ccccc21
InChIInChI=1S/C24H18N2OS2/c27-20-11-4-1-8-17(20)16-26-19-10-3-6-13-22(19)29-24(26)15-7-14-23-25-18-9-2-5-12-21(18)28-23/h1-13,15H,14,16H2/p+1
InChIKeyRCVOPHVIFFIVKF-UHFFFAOYSA-O
XLogP5.81
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-3,4-dipropyl-1,3-benzothiazol-3-ium
CID 90706695
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide
CID 134086747
4-[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-5H-pyrano[2,3-d][1,3]thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 90981986
acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230
[1-(1,3-benzothiazol-2-ylmethyl)indol-7-yl]methanol
CID 102912323
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
5-(1,3-benzothiazol-2-yl)-N-ethylpent-3-en-1-amine
CID 79818317
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
2-ethyl-1,3-benzothiazole
CID 123878265
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol?
The IUPAC name of 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol (CID 54260021) is 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol?
The canonical SMILES for 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol is Oc1ccccc1C[n+]1c(C=CCc2nc3ccccc3s2)sc2ccccc21.
What is the InChIKey of 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol?
The InChIKey is RCVOPHVIFFIVKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18N2OS2/c27-20-11-4-1-8-17(20)16-26-19-10-3-6-13-22(19)29-24(26)15-7-14-23-25-18-9-2-5-12-21(18)28-23/h1-13,15H,14,16H2/p+1.
What are the key properties of 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol?
2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol has a molecular weight of 415.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol is sourced from PubChem (CID 54260021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).