(6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C22H21N2O3S+ — CID 58637898

IUPAC(6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CC)Sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H21N2O3S/c1-3-23-15-8-5-6-9-17(15)27-21(23)10-7-11-22-24(4-2)16-12-18-19(26-14-25-18)13-20(16)28-22/h5-13H,3-4,14H2,1-2H3/q+1
InChIKeyXEKJXJPWSDUWFR-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.96
Rot. Bonds4

About (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole

(6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 58637898) has the molecular formula C22H21N2O3S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name(6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID58637898
Molecular FormulaC22H21N2O3S+
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name(6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CC)Sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H21N2O3S/c1-3-23-15-8-5-6-9-17(15)27-21(23)10-7-11-22-24(4-2)16-12-18-19(26-14-25-18)13-20(16)28-22/h5-13H,3-4,14H2,1-2H3/q+1
InChIKeyXEKJXJPWSDUWFR-UHFFFAOYSA-N
XLogP4.96
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 58637898) is (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole is CCN1/C(=C/C=C/c2oc3ccccc3[n+]2CC)Sc2cc3c(cc21)OCO3.
What is the InChIKey of (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is XEKJXJPWSDUWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O3S/c1-3-23-15-8-5-6-9-17(15)27-21(23)10-7-11-22-24(4-2)16-12-18-19(26-14-25-18)13-20(16)28-22/h5-13H,3-4,14H2,1-2H3/q+1.
What are the key properties of (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
(6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 393.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-ethyl-6-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 58637898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).