(2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole

C25H31N2O2S2+ — CID 59979907

IUPAC(2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCOc1ccc2c(c1)S/C(=C/C=C/c1sc3c([n+]1CC)C=CC(OCC)C3)N2CC
InChIInChI=1S/C25H31N2O2S2/c1-5-26-20-14-12-18(28-7-3)16-22(20)30-24(26)10-9-11-25-27(6-2)21-15-13-19(29-8-4)17-23(21)31-25/h9-16,19H,5-8,17H2,1-4H3/q+1
InChIKeyHKYHQWFUYMYOQL-UHFFFAOYSA-N
MW455.67 g/mol
LogP5.92
Rot. Bonds8

About (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole

(2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 59979907) has the molecular formula C25H31N2O2S2+ and a molecular weight of 455.67 g/mol. Its IUPAC name is (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
PubChem CID59979907
Molecular FormulaC25H31N2O2S2+
Molecular Weight455.67 g/mol
Exact Mass455.18
IUPAC Name(2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
SMILESCCOc1ccc2c(c1)S/C(=C/C=C/c1sc3c([n+]1CC)C=CC(OCC)C3)N2CC
InChIInChI=1S/C25H31N2O2S2/c1-5-26-20-14-12-18(28-7-3)16-22(20)30-24(26)10-9-11-25-27(6-2)21-15-13-19(29-8-4)17-23(21)31-25/h9-16,19H,5-8,17H2,1-4H3/q+1
InChIKeyHKYHQWFUYMYOQL-UHFFFAOYSA-N
XLogP5.92
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 55.92
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 (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole (CID 59979907) is (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole is CCOc1ccc2c(c1)S/C(=C/C=C/c1sc3c([n+]1CC)C=CC(OCC)C3)N2CC.
What is the InChIKey of (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is HKYHQWFUYMYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O2S2/c1-5-26-20-14-12-18(28-7-3)16-22(20)30-24(26)10-9-11-25-27(6-2)21-15-13-19(29-8-4)17-23(21)31-25/h9-16,19H,5-8,17H2,1-4H3/q+1.
What are the key properties of (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?
(2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 455.67 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-ethoxy-2-[(E)-3-(6-ethoxy-3-ethyl-6,7-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 59979907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).