2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol

C28H29N2O3S2Se+ — CID 6335672

IUPAC2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1c(/C=C(/C=C2/Sc3cc(OC)c(C)cc3N2CCO)c2cccs2)[se]c2ccc(OC)cc21
InChIInChI=1S/C28H29N2O3S2Se/c1-5-29-22-16-20(32-3)8-9-26(22)36-28(29)15-19(24-7-6-12-34-24)14-27-30(10-11-31)21-13-18(2)23(33-4)17-25(21)35-27/h6-9,12-17,31H,5,10-11H2,1-4H3/q+1
InChIKeyHSIZJGVEFPWWNM-UHFFFAOYSA-N
MW584.65 g/mol
LogP5.58
Rot. Bonds8

About 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol

2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol (PubChem CID 6335672) has the molecular formula C28H29N2O3S2Se+ and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol
PubChem CID6335672
Molecular FormulaC28H29N2O3S2Se+
Molecular Weight584.65 g/mol
Exact Mass585.08
IUPAC Name2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1c(/C=C(/C=C2/Sc3cc(OC)c(C)cc3N2CCO)c2cccs2)[se]c2ccc(OC)cc21
InChIInChI=1S/C28H29N2O3S2Se/c1-5-29-22-16-20(32-3)8-9-26(22)36-28(29)15-19(24-7-6-12-34-24)14-27-30(10-11-31)21-13-18(2)23(33-4)17-25(21)35-27/h6-9,12-17,31H,5,10-11H2,1-4H3/q+1
InChIKeyHSIZJGVEFPWWNM-UHFFFAOYSA-N
XLogP5.58
TPSA45.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol (CID 6335672) is 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol is CC[n+]1c(/C=C(/C=C2/Sc3cc(OC)c(C)cc3N2CCO)c2cccs2)[se]c2ccc(OC)cc21.
What is the InChIKey of 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is HSIZJGVEFPWWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2O3S2Se/c1-5-29-22-16-20(32-3)8-9-26(22)36-28(29)15-19(24-7-6-12-34-24)14-27-30(10-11-31)21-13-18(2)23(33-4)17-25(21)35-27/h6-9,12-17,31H,5,10-11H2,1-4H3/q+1.
What are the key properties of 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol?
2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 584.65 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 6335672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).