2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide

C25H29IN2O4S2 — CID 44574048

IUPAC2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[I-]
InChIInChI=1S/C25H29N2O4S2.HI/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;/h5-8,13-16,28-29H,4,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyFZMRDSXAGNREDO-UHFFFAOYSA-M
MW612.56 g/mol
LogP1.44
Rot. Bonds9

About 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide

2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide (PubChem CID 44574048) has the molecular formula C25H29IN2O4S2 and a molecular weight of 612.56 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide.

Molecular Properties

Compound Name2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide
PubChem CID44574048
Molecular FormulaC25H29IN2O4S2
Molecular Weight612.56 g/mol
Exact Mass612.06
IUPAC Name2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide
SMILESCCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[I-]
InChIInChI=1S/C25H29N2O4S2.HI/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;/h5-8,13-16,28-29H,4,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyFZMRDSXAGNREDO-UHFFFAOYSA-M
XLogP1.44
TPSA66.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide?
The IUPAC name of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide (CID 44574048) is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide.
What is the SMILES notation for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide?
The canonical SMILES for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide is CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[I-].
What is the InChIKey of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide?
The InChIKey is FZMRDSXAGNREDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2O4S2.HI/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;/h5-8,13-16,28-29H,4,9-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide?
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide has a molecular weight of 612.56 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol iodide is sourced from PubChem (CID 44574048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).