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

C38H37N2S2+ — CID 169292610

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

(2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole (PubChem CID 169292610) has the molecular formula C38H37N2S2+ and a molecular weight of 585.86 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 169292610
• Molecular Formula: C38H37N2S2+
• Molecular Weight: 585.86 g/mol
• Exact Mass: 585.24
• IUPAC Name: (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole
• SMILES: CCN1/C(=C/C2=CC3=C/C(=C/C4Sc5ccc6ccccc6c5[NH+]4CC)CCC3CC2)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C38H36N2S2/c1-3-39-35(41-33-19-17-28-9-5-7-11-31(28)37(33)39)23-25-13-15-27-16-14-26(22-30(27)21-25)24-36-40(4-2)38-32-12-8-6-10-29(32)18-20-34(38)42-36/h5-12,17-24,27,35H,3-4,13-16H2,1-2H3/p+1/b25-23+,36-24-
• InChIKey: IYSIOZQMRHOODO-VAOXCDSWSA-O
• XLogP: 9.42
• TPSA: 7.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.86
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole (CID 169292610) is (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole.

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

The canonical SMILES for (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole is CCN1/C(=C/C2=CC3=C/C(=C/C4Sc5ccc6ccccc6c5[NH+]4CC)CCC3CC2)Sc2ccc3ccccc3c21.

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

The InChIKey is IYSIOZQMRHOODO-VAOXCDSWSA-O. The full InChI is InChI=1S/C38H36N2S2/c1-3-39-35(41-33-19-17-28-9-5-7-11-31(28)37(33)39)23-25-13-15-27-16-14-26(22-30(27)21-25)24-36-40(4-2)38-32-12-8-6-10-29(32)18-20-34(38)42-36/h5-12,17-24,27,35H,3-4,13-16H2,1-2H3/p+1/b25-23+,36-24-.

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

(2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole has a molecular weight of 585.86 g/mol, XLogP of 9.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-ethyl-2-[[(7E)-7-[(1-ethyl-1,2-dihydrobenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 169292610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).