2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid

C22H23ClN3O3S+ — CID 21362086

IUPAC2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
SMILESCC[n+]1c(/C=C/c2ccc(N(CC(N)=O)C(C)C(=O)O)cc2)sc2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN3O3S/c1-3-25-18-12-16(23)7-10-19(18)30-21(25)11-6-15-4-8-17(9-5-15)26(13-20(24)27)14(2)22(28)29/h4-12,14H,3,13H2,1-2H3,(H2-,24,27,28,29)/p+1
InChIKeyFUIBHBAFPMZZMV-UHFFFAOYSA-O
MW444.96 g/mol
LogP3.80
Rot. Bonds8

About 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid

2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid (PubChem CID 21362086) has the molecular formula C22H23ClN3O3S+ and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
PubChem CID21362086
Molecular FormulaC22H23ClN3O3S+
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC Name2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
SMILESCC[n+]1c(/C=C/c2ccc(N(CC(N)=O)C(C)C(=O)O)cc2)sc2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN3O3S/c1-3-25-18-12-16(23)7-10-19(18)30-21(25)11-6-15-4-8-17(9-5-15)26(13-20(24)27)14(2)22(28)29/h4-12,14H,3,13H2,1-2H3,(H2-,24,27,28,29)/p+1
InChIKeyFUIBHBAFPMZZMV-UHFFFAOYSA-O
XLogP3.80
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid 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

sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
CID 59094905
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868
2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
CID 59916343
2-(N-[3-[4-[5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butylamino]-3-oxopropyl]-4-formylanilino)propanoic acid
CID 58817119
2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid
CID 91121512
2-(N-ethyl-4-formylanilino)propanoic acid
CID 54172194
2-(N-[3-[[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]anilino)propanoic acid
CID 54013895
3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 54282827
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
(2R)-2-(2,4-dichloro-N-ethylanilino)propanoic acid
CID 125045037

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
The IUPAC name of 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid (CID 21362086) is 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid.
What is the SMILES notation for 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
The canonical SMILES for 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid is CC[n+]1c(/C=C/c2ccc(N(CC(N)=O)C(C)C(=O)O)cc2)sc2ccc(Cl)cc21.
What is the InChIKey of 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
The InChIKey is FUIBHBAFPMZZMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClN3O3S/c1-3-25-18-12-16(23)7-10-19(18)30-21(25)11-6-15-4-8-17(9-5-15)26(13-20(24)27)14(2)22(28)29/h4-12,14H,3,13H2,1-2H3,(H2-,24,27,28,29)/p+1.
What are the key properties of 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid has a molecular weight of 444.96 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid is sourced from PubChem (CID 21362086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).