2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide

C27H24N3OS+ — CID 170839910

IUPAC2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
SMILESCCN1C(=CC=Cc2cc[n+](CC(N)=O)c3ccccc23)Sc2c1ccc1ccccc21
InChIInChI=1S/C27H23N3OS/c1-2-30-24-15-14-19-8-3-4-11-22(19)27(24)32-26(30)13-7-9-20-16-17-29(18-25(28)31)23-12-6-5-10-21(20)23/h3-17H,2,18H2,1H3,(H-,28,31)/p+1
InChIKeyFBVXKVPVWBUTSR-UHFFFAOYSA-O
MW438.58 g/mol
LogP5.25
Rot. Bonds5

About 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide

2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide (PubChem CID 170839910) has the molecular formula C27H24N3OS+ and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
PubChem CID170839910
Molecular FormulaC27H24N3OS+
Molecular Weight438.58 g/mol
Exact Mass438.16
IUPAC Name2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
SMILESCCN1C(=CC=Cc2cc[n+](CC(N)=O)c3ccccc23)Sc2c1ccc1ccccc21
InChIInChI=1S/C27H23N3OS/c1-2-30-24-15-14-19-8-3-4-11-22(19)27(24)32-26(30)13-7-9-20-16-17-29(18-25(28)31)23-12-6-5-10-21(20)23/h3-17H,2,18H2,1H3,(H-,28,31)/p+1
InChIKeyFBVXKVPVWBUTSR-UHFFFAOYSA-O
XLogP5.25
TPSA50.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid
CID 14344139
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride
CID 170842414
2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate
CID 164820531
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 171983763
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
CID 73176251
3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
CID 57376392
3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 88731801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide?
The IUPAC name of 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide (CID 170839910) is 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide is CCN1C(=CC=Cc2cc[n+](CC(N)=O)c3ccccc23)Sc2c1ccc1ccccc21.
What is the InChIKey of 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide?
The InChIKey is FBVXKVPVWBUTSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3OS/c1-2-30-24-15-14-19-8-3-4-11-22(19)27(24)32-26(30)13-7-9-20-16-17-29(18-25(28)31)23-12-6-5-10-21(20)23/h3-17H,2,18H2,1H3,(H-,28,31)/p+1.
What are the key properties of 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide?
2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide is sourced from PubChem (CID 170839910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).