(2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole

C33H33N2O2S+ — CID 59952346

About (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole

(2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole (PubChem CID 59952346) has the molecular formula C33H33N2O2S+ and a molecular weight of 521.71 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole
• PubChem CID: 59952346
• Molecular Formula: C33H33N2O2S+
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.23
• IUPAC Name: (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole
• SMILES: COc1cc2sc(/C=C/C3=C(C)/C(=C/C=C4\Oc5cc6ccccc6cc5N4C)CCC3)[n+](C)c2cc1C
• InChI: InChI=1S/C33H33N2O2S/c1-21-17-28-31(20-29(21)36-5)38-33(35(28)4)16-14-24-12-8-11-23(22(24)2)13-15-32-34(3)27-18-25-9-6-7-10-26(25)19-30(27)37-32/h6-7,9-10,13-20H,8,11-12H2,1-5H3/q+1
• InChIKey: STPQFRCANXRQFX-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 25.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole?

The IUPAC name of (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole (CID 59952346) is (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole.

What is the SMILES notation for (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole?

The canonical SMILES for (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole is COc1cc2sc(/C=C/C3=C(C)/C(=C/C=C4\Oc5cc6ccccc6cc5N4C)CCC3)[n+](C)c2cc1C.

What is the InChIKey of (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole?

The InChIKey is STPQFRCANXRQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2O2S/c1-21-17-28-31(20-29(21)36-5)38-33(35(28)4)16-14-24-12-8-11-23(22(24)2)13-15-32-34(3)27-18-25-9-6-7-10-26(25)19-30(27)37-32/h6-7,9-10,13-20H,8,11-12H2,1-5H3/q+1.

What are the key properties of (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole?

(2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole has a molecular weight of 521.71 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[3-[(E)-2-(6-methoxy-3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[f][1,3]benzoxazole is sourced from PubChem (CID 59952346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).