(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate

C28H28Cl2N2O4S2 — CID 43833423

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate (PubChem CID 43833423) has the molecular formula C28H28Cl2N2O4S2 and a molecular weight of 591.58 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate
• PubChem CID: 43833423
• Molecular Formula: C28H28Cl2N2O4S2
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.09
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C28H28ClN2S2.ClHO4/c1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;2-1(3,4)5/h5-8,12-19H,3-4,9-11H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: XTAIUSBBNUVNIN-UHFFFAOYSA-M
• XLogP: 3.54
• TPSA: 99.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate (CID 43833423) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate is CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate?

The InChIKey is XTAIUSBBNUVNIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28ClN2S2.ClHO4/c1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;2-1(3,4)5/h5-8,12-19H,3-4,9-11H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate?

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate has a molecular weight of 591.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate is sourced from PubChem (CID 43833423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).