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

C30H25N2S+ — CID 70942833

IUPAC2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
SMILESCC[n+]1c(C=c2/c(=C\c3ccccc3)c3ccccc3n2C)sc2c3ccccc3ccc21
InChIInChI=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-
InChIKeyQRKYOGRNEODBMY-PLRJNAJWSA-N
MW445.61 g/mol
LogP5.51
Rot. Bonds3

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 Name2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
PubChem CID70942833
Molecular FormulaC30H25N2S+
Molecular Weight445.61 g/mol
Exact Mass445.17
IUPAC Name2-[[(3Z)-3-benzylidene-1-methylindol-2-ylidene]methyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
SMILESCC[n+]1c(C=c2/c(=C\c3ccccc3)c3ccccc3n2C)sc2c3ccccc3ccc21
InChIInChI=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-
InChIKeyQRKYOGRNEODBMY-PLRJNAJWSA-N
XLogP5.51
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).