3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate

C26H28N2O4S3 — CID 22310338

About 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 22310338) has the molecular formula C26H28N2O4S3 and a molecular weight of 528.72 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 22310338
• Molecular Formula: C26H28N2O4S3
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.12
• IUPAC Name: 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC[n+]1c(/C=C(/C=C2\Sc3ccc(OC)cc3N2CCCS(=O)(=O)[O-])C2CC2)sc2ccccc21
• InChI: InChI=1S/C26H28N2O4S3/c1-3-27-21-7-4-5-8-23(21)33-25(27)15-19(18-9-10-18)16-26-28(13-6-14-35(29,30)31)22-17-20(32-2)11-12-24(22)34-26/h4-5,7-8,11-12,15-18H,3,6,9-10,13-14H2,1-2H3
• InChIKey: TUVUIYMLVRUSNU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 22310338) is 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC[n+]1c(/C=C(/C=C2\Sc3ccc(OC)cc3N2CCCS(=O)(=O)[O-])C2CC2)sc2ccccc21.

What is the InChIKey of 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is TUVUIYMLVRUSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S3/c1-3-27-21-7-4-5-8-23(21)33-25(27)15-19(18-9-10-18)16-26-28(13-6-14-35(29,30)31)22-17-20(32-2)11-12-24(22)34-26/h4-5,7-8,11-12,15-18H,3,6,9-10,13-14H2,1-2H3.

What are the key properties of 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 528.72 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 22310338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).