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

C35H33N2O2S2+ — CID 21340002

IUPAC(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCOc1ccccc1)=C1/Sc2ccccc2N1CCCOc1ccccc1
InChIInChI=1S/C35H33N2O2S2/c1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29/h1-11,14-23H,12-13,24-27H2/q+1
InChIKeyRTOCOTXQQUUIEB-UHFFFAOYSA-N
MW577.80 g/mol
LogP8.59
Rot. Bonds12

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

(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole (PubChem CID 21340002) has the molecular formula C35H33N2O2S2+ and a molecular weight of 577.80 g/mol. Its IUPAC name is (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
PubChem CID21340002
Molecular FormulaC35H33N2O2S2+
Molecular Weight577.80 g/mol
Exact Mass577.20
IUPAC Name(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCOc1ccccc1)=C1/Sc2ccccc2N1CCCOc1ccccc1
InChIInChI=1S/C35H33N2O2S2/c1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29/h1-11,14-23H,12-13,24-27H2/q+1
InChIKeyRTOCOTXQQUUIEB-UHFFFAOYSA-N
XLogP8.59
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.80
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole with MolForge

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Related Compounds

2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
3-(2-Hydroxy-ethyl)-2-{2-[3-(2-hydroxy-ethyl)-5-methoxy-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl}-5-methoxy-benzothiazol-3-ium
CID 1588443
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11201443
2-{4-[2-(Azepan-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11257168
1-{2-[4-(Benzothiazol-2-yloxy)-phenoxy]-ethyl}-piperidin-4-ol
CID 11303210
2-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11484587
2-{4-[2-(Piperidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 24901580
4-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}morpholine
CID 24901583
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-amine
CID 24901585
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901586
2-{4-[3-(Piperidin-1-yl)propoxy]phenoxy}-1,3-benzothiazole
CID 24901594
3-Butyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide
CID 16189749

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole (CID 21340002) is (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole is C(/C=C/c1sc2ccccc2[n+]1CCCOc1ccccc1)=C1/Sc2ccccc2N1CCCOc1ccccc1.
What is the InChIKey of (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
The InChIKey is RTOCOTXQQUUIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2O2S2/c1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29/h1-11,14-23H,12-13,24-27H2/q+1.
What are the key properties of (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 577.80 g/mol, XLogP of 8.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 21340002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).