2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol

C25H29N2O4S2+ — CID 6504611

About 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol

2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol (PubChem CID 6504611) has the molecular formula C25H29N2O4S2+ and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol
• PubChem CID: 6504611
• Molecular Formula: C25H29N2O4S2+
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.16
• IUPAC Name: 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol
• SMILES: CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2cc(OC)ccc2[n+]1CCO
• InChI: InChI=1S/C25H29N2O4S2/c1-4-17(13-24-26(9-11-28)20-7-5-19(31-3)16-23(20)33-24)14-25-27(10-12-29)21-15-18(30-2)6-8-22(21)32-25/h5-8,13-16,28-29H,4,9-12H2,1-3H3/q+1
• InChIKey: NXGGJDDTUQICSD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 66.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol?

The IUPAC name of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol (CID 6504611) is 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol.

What is the SMILES notation for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol?

The canonical SMILES for 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol is CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2cc(OC)ccc2[n+]1CCO.

What is the InChIKey of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol?

The InChIKey is NXGGJDDTUQICSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2O4S2/c1-4-17(13-24-26(9-11-28)20-7-5-19(31-3)16-23(20)33-24)14-25-27(10-12-29)21-15-18(30-2)6-8-22(21)32-25/h5-8,13-16,28-29H,4,9-12H2,1-3H3/q+1.

What are the key properties of 2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol?

2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 485.65 g/mol, XLogP of 4.44, 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)-6-methoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methoxy-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 6504611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).