N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

C27H32ClN2OS+ — CID 59006009

IUPACN-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCCCCCCCC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C27H32ClN2OS/c1-3-4-5-6-7-12-20-30-25-18-17-23(28)21-26(25)32-27(30)16-11-13-19-29(22(2)31)24-14-9-8-10-15-24/h8-11,13-19,21H,3-7,12,20H2,1-2H3/q+1
InChIKeyIIHMFZINPMXURP-UHFFFAOYSA-N
MW468.09 g/mol
LogP7.78
Rot. Bonds11

About N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (PubChem CID 59006009) has the molecular formula C27H32ClN2OS+ and a molecular weight of 468.09 g/mol. Its IUPAC name is N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
PubChem CID59006009
Molecular FormulaC27H32ClN2OS+
Molecular Weight468.09 g/mol
Exact Mass467.19
IUPAC NameN-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCCCCCCCC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C27H32ClN2OS/c1-3-4-5-6-7-12-20-30-25-18-17-23(28)21-26(25)32-27(30)16-11-13-19-29(22(2)31)24-14-9-8-10-15-24/h8-11,13-19,21H,3-7,12,20H2,1-2H3/q+1
InChIKeyIIHMFZINPMXURP-UHFFFAOYSA-N
XLogP7.78
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.09
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
CID 45379442
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
CID 171128532
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639
N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide
CID 54585822
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67571860
heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 5142889
3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 6260178

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The IUPAC name of N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (CID 59006009) is N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.
What is the SMILES notation for N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The canonical SMILES for N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is CCCCCCCC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The InChIKey is IIHMFZINPMXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN2OS/c1-3-4-5-6-7-12-20-30-25-18-17-23(28)21-26(25)32-27(30)16-11-13-19-29(22(2)31)24-14-9-8-10-15-24/h8-11,13-19,21H,3-7,12,20H2,1-2H3/q+1.
What are the key properties of N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide has a molecular weight of 468.09 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is sourced from PubChem (CID 59006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).