N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

C21H21N2OS+ — CID 2827593

IUPACN-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCC[n+]1c(C=CC=CN(C(C)=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1
InChIKeyHGMUBLQOIQNRPO-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.79
Rot. Bonds5

About N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (PubChem CID 2827593) has the molecular formula C21H21N2OS+ and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
PubChem CID2827593
Molecular FormulaC21H21N2OS+
Molecular Weight349.48 g/mol
Exact Mass349.14
IUPAC NameN-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCC[n+]1c(C=CC=CN(C(C)=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1
InChIKeyHGMUBLQOIQNRPO-UHFFFAOYSA-N
XLogP4.79
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 59006009
3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
CID 45379442
N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide
CID 135887982
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The IUPAC name of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (CID 2827593) is N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.
What is the SMILES notation for N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The canonical SMILES for N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is CC[n+]1c(C=CC=CN(C(C)=O)c2ccccc2)sc2ccccc21.
What is the InChIKey of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The InChIKey is HGMUBLQOIQNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1.
What are the key properties of N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide has a molecular weight of 349.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is sourced from PubChem (CID 2827593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).