2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole

C38H30N2OS — CID 59975606

IUPAC2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
SMILESCC(C=Cc1ccnc2ccccc12)=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12
InChIInChI=1S/C38H30N2OS/c1-27(17-19-30-23-24-39-34-15-7-6-12-31(30)34)18-22-37-40(35-21-20-29-10-3-5-14-33(29)38(35)42-37)25-26-41-36-16-8-11-28-9-2-4-13-32(28)36/h2-24H,25-26H2,1H3
InChIKeyTXSJNDRODKJSBV-UHFFFAOYSA-N
MW562.74 g/mol
LogP10.03
Rot. Bonds7

About 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole

2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole (PubChem CID 59975606) has the molecular formula C38H30N2OS and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
PubChem CID59975606
Molecular FormulaC38H30N2OS
Molecular Weight562.74 g/mol
Exact Mass562.21
IUPAC Name2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
SMILESCC(C=Cc1ccnc2ccccc12)=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12
InChIInChI=1S/C38H30N2OS/c1-27(17-19-30-23-24-39-34-15-7-6-12-31(30)34)18-22-37-40(35-21-20-29-10-3-5-14-33(29)38(35)42-37)25-26-41-36-16-8-11-28-9-2-4-13-32(28)36/h2-24H,25-26H2,1H3
InChIKeyTXSJNDRODKJSBV-UHFFFAOYSA-N
XLogP10.03
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbuta-1,3-dienyl)quinoline
CID 123171644
5-[6-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)hexa-1,2,4-trienyl]-4-hydroxy-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazole-2-thione
CID 90920189
4-[(Z)-prop-1-enyl]quinoline
CID 89064507
(E)-3-quinolin-4-ylprop-2-en-1-ol
CID 22631016
4-[(E)-2-fluoroprop-1-enyl]quinoline
CID 173227101
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455
2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium
CID 72611957
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 14618190
4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol
CID 167604342
1-butoxynaphthalene
CID 13262700
5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid
CID 71608972
2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole
CID 72610057

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
The IUPAC name of 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole (CID 59975606) is 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole is CC(C=Cc1ccnc2ccccc12)=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12.
What is the InChIKey of 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
The InChIKey is TXSJNDRODKJSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2OS/c1-27(17-19-30-23-24-39-34-15-7-6-12-31(30)34)18-22-37-40(35-21-20-29-10-3-5-14-33(29)38(35)42-37)25-26-41-36-16-8-11-28-9-2-4-13-32(28)36/h2-24H,25-26H2,1H3.
What are the key properties of 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole has a molecular weight of 562.74 g/mol, XLogP of 10.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole is sourced from PubChem (CID 59975606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).