(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide

C24H27IN2OS2 — CID 122181797

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide
SMILESCCCOc1ccc2c(c1)N(CC)/C(=C/C=C/c1sc3ccccc3[n+]1CC)S2.[I-]
InChIInChI=1S/C24H27N2OS2.HI/c1-4-16-27-18-14-15-22-20(17-18)26(6-3)24(29-22)13-9-12-23-25(5-2)19-10-7-8-11-21(19)28-23;/h7-15,17H,4-6,16H2,1-3H3;1H/q+1;/p-1
InChIKeyQSXBGTPRCLHYBG-UHFFFAOYSA-M
MW550.53 g/mol
LogP3.49
Rot. Bonds7

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide (PubChem CID 122181797) has the molecular formula C24H27IN2OS2 and a molecular weight of 550.53 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide
PubChem CID122181797
Molecular FormulaC24H27IN2OS2
Molecular Weight550.53 g/mol
Exact Mass550.06
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide
SMILESCCCOc1ccc2c(c1)N(CC)/C(=C/C=C/c1sc3ccccc3[n+]1CC)S2.[I-]
InChIInChI=1S/C24H27N2OS2.HI/c1-4-16-27-18-14-15-22-20(17-18)26(6-3)24(29-22)13-9-12-23-25(5-2)19-10-7-8-11-21(19)28-23;/h7-15,17H,4-6,16H2,1-3H3;1H/q+1;/p-1
InChIKeyQSXBGTPRCLHYBG-UHFFFAOYSA-M
XLogP3.49
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide (CID 122181797) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide is CCCOc1ccc2c(c1)N(CC)/C(=C/C=C/c1sc3ccccc3[n+]1CC)S2.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide?
The InChIKey is QSXBGTPRCLHYBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2OS2.HI/c1-4-16-27-18-14-15-22-20(17-18)26(6-3)24(29-22)13-9-12-23-25(5-2)19-10-7-8-11-21(19)28-23;/h7-15,17H,4-6,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide has a molecular weight of 550.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-propoxy-1,3-benzothiazole iodide is sourced from PubChem (CID 122181797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).