(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole

C33H29N2S2+ — CID 5477256

IUPAC(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
SMILESCCN1/C(=C/C=C/C=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21
InChIInChI=1S/C33H29N2S2/c1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31/h5-23H,3-4H2,1-2H3/q+1
InChIKeyLRHBWLRWTFPMSF-UHFFFAOYSA-N
MW517.74 g/mol
LogP9.11
Rot. Bonds6

About (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole

(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole (PubChem CID 5477256) has the molecular formula C33H29N2S2+ and a molecular weight of 517.74 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
PubChem CID5477256
Molecular FormulaC33H29N2S2+
Molecular Weight517.74 g/mol
Exact Mass517.18
IUPAC Name(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
SMILESCCN1/C(=C/C=C/C=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21
InChIInChI=1S/C33H29N2S2/c1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31/h5-23H,3-4H2,1-2H3/q+1
InChIKeyLRHBWLRWTFPMSF-UHFFFAOYSA-N
XLogP9.11
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole?
The IUPAC name of (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole (CID 5477256) is (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole.
What is the SMILES notation for (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole?
The canonical SMILES for (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole is CCN1/C(=C/C=C/C=C/C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.
What is the InChIKey of (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole?
The InChIKey is LRHBWLRWTFPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2S2/c1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31/h5-23H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole?
(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole has a molecular weight of 517.74 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 5477256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).