2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium

C30H25N2S+ — CID 70942833

About 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium

2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium (PubChem CID 70942833) has the molecular formula C30H25N2S+ and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
• PubChem CID: 70942833
• Molecular Formula: C30H25N2S+
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
• SMILES: CC[n+]1c(C=c2/c(=C\c3ccccc3)c3ccccc3n2C)sc2c3ccccc3ccc21
• InChI: InChI=1S/C30H25N2S/c1-3-32-27-18-17-22-13-7-8-14-23(22)30(27)33-29(32)20-28-25(19-21-11-5-4-6-12-21)24-15-9-10-16-26(24)31(28)2/h4-20H,3H2,1-2H3/q+1/b25-19-
• InChIKey: QRKYOGRNEODBMY-PLRJNAJWSA-N
• XLogP: 5.51
• TPSA: 8.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

The IUPAC name of 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium (CID 70942833) is 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium.

What is the SMILES notation for 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

The canonical SMILES for 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium is CC[n+]1c(C=c2/c(=C\c3ccccc3)c3ccccc3n2C)sc2c3ccccc3ccc21.

What is the InChIKey of 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

The InChIKey is QRKYOGRNEODBMY-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H25N2S/c1-3-32-27-18-17-22-13-7-8-14-23(22)30(27)33-29(32)20-28-25(19-21-11-5-4-6-12-21)24-15-9-10-16-26(24)31(28)2/h4-20H,3H2,1-2H3/q+1/b25-19-.

What are the key properties of 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium has a molecular weight of 445.61 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 70942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).