(2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole

C32H35N2O2S2+ — CID 44669224

About (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole

(2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole (PubChem CID 44669224) has the molecular formula C32H35N2O2S2+ and a molecular weight of 543.78 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole
• PubChem CID: 44669224
• Molecular Formula: C32H35N2O2S2+
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.21
• IUPAC Name: (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole
• SMILES: CCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(OC)ccc5[n+]4CC)CCC3CC2)Sc2cc(OC)ccc21
• InChI: InChI=1S/C32H35N2O2S2/c1-5-33-27-13-11-25(35-3)19-29(27)37-31(33)17-21-7-9-23-10-8-22(16-24(23)15-21)18-32-34(6-2)28-14-12-26(36-4)20-30(28)38-32/h11-20,23H,5-10H2,1-4H3/q+1
• InChIKey: YKJFIXHODNUWTM-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 25.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole (CID 44669224) is (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole is CCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(OC)ccc5[n+]4CC)CCC3CC2)Sc2cc(OC)ccc21.

What is the InChIKey of (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole?

The InChIKey is YKJFIXHODNUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2O2S2/c1-5-33-27-13-11-25(35-3)19-29(27)37-31(33)17-21-7-9-23-10-8-22(16-24(23)15-21)18-32-34(6-2)28-14-12-26(36-4)20-30(28)38-32/h11-20,23H,5-10H2,1-4H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole?

(2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole has a molecular weight of 543.78 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[[(7E)-7-[(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 44669224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).