(2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole

C35H33N2O3S2+ — CID 58965902

About (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole

(2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole (PubChem CID 58965902) has the molecular formula C35H33N2O3S2+ and a molecular weight of 593.79 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole
• PubChem CID: 58965902
• Molecular Formula: C35H33N2O3S2+
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.19
• IUPAC Name: (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole
• SMILES: CCN1/C(=C/C=C2\C=CC(/C=C/c3sc4cc(OC)ccc4[n+]3CC)=C2Oc2ccccc2)Sc2cc(OC)ccc21
• InChI: InChI=1S/C35H33N2O3S2/c1-5-36-29-18-16-27(38-3)22-31(29)41-33(36)20-14-24-12-13-25(35(24)40-26-10-8-7-9-11-26)15-21-34-37(6-2)30-19-17-28(39-4)23-32(30)42-34/h7-23H,5-6H2,1-4H3/q+1
• InChIKey: KXGHATCYBQWXRU-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 34.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole (CID 58965902) is (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole is CCN1/C(=C/C=C2\C=CC(/C=C/c3sc4cc(OC)ccc4[n+]3CC)=C2Oc2ccccc2)Sc2cc(OC)ccc21.

What is the InChIKey of (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole?

The InChIKey is KXGHATCYBQWXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2O3S2/c1-5-36-29-18-16-27(38-3)22-31(29)41-33(36)20-14-24-12-13-25(35(24)40-26-10-8-7-9-11-26)15-21-34-37(6-2)30-19-17-28(39-4)23-32(30)42-34/h7-23H,5-6H2,1-4H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole?

(2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole has a molecular weight of 593.79 g/mol, XLogP of 8.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenoxycyclopenta-2,4-dien-1-ylidene]ethylidene]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 58965902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).