3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C22H23N2O3S3+ — CID 22310334

IUPAC3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21
InChIInChI=1S/C22H22N2O3S3/c1-2-23-17-9-3-5-11-19(17)28-21(23)13-7-14-22-24(15-8-16-30(25,26)27)18-10-4-6-12-20(18)29-22/h3-7,9-14H,2,8,15-16H2,1H3/p+1
InChIKeyBELIVJAZPCXKSL-UHFFFAOYSA-O
MW459.64 g/mol
LogP4.95
Rot. Bonds7

About 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 22310334) has the molecular formula C22H23N2O3S3+ and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID22310334
Molecular FormulaC22H23N2O3S3+
Molecular Weight459.64 g/mol
Exact Mass459.09
IUPAC Name3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21
InChIInChI=1S/C22H22N2O3S3/c1-2-23-17-9-3-5-11-19(17)28-21(23)13-7-14-22-24(15-8-16-30(25,26)27)18-10-4-6-12-20(18)29-22/h3-7,9-14H,2,8,15-16H2,1H3/p+1
InChIKeyBELIVJAZPCXKSL-UHFFFAOYSA-O
XLogP4.95
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid 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

trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 173191228
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
4-[2-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 100957873
triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
CID 58675755
2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 54249752
3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 6336688
3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22331881
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium
CID 89165949

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 22310334) is 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21.
What is the InChIKey of 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is BELIVJAZPCXKSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O3S3/c1-2-23-17-9-3-5-11-19(17)28-21(23)13-7-14-22-24(15-8-16-30(25,26)27)18-10-4-6-12-20(18)29-22/h3-7,9-14H,2,8,15-16H2,1H3/p+1.
What are the key properties of 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 459.64 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 22310334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).