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

C23H25N2O4S+ — CID 5477219

IUPAC3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
SMILESCC[n+]1c(/C=C/c2ccc(N(CCC(=O)O)CCC(=O)O)cc2)sc2ccccc21
InChIInChI=1S/C23H24N2O4S/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29)/p+1
InChIKeyAKFLIHTZSWFSIK-UHFFFAOYSA-O
MW425.53 g/mol
LogP4.13
Rot. Bonds10

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

3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid (PubChem CID 5477219) has the molecular formula C23H25N2O4S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
PubChem CID5477219
Molecular FormulaC23H25N2O4S+
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
SMILESCC[n+]1c(/C=C/c2ccc(N(CCC(=O)O)CCC(=O)O)cc2)sc2ccccc21
InChIInChI=1S/C23H24N2O4S/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29)/p+1
InChIKeyAKFLIHTZSWFSIK-UHFFFAOYSA-O
XLogP4.13
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.13
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'}

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Related Compounds

3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
CID 5477220
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate
CID 76577055
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid (CID 5477219) is 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid is CC[n+]1c(/C=C/c2ccc(N(CCC(=O)O)CCC(=O)O)cc2)sc2ccccc21.
What is the InChIKey of 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
The InChIKey is AKFLIHTZSWFSIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4S/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29)/p+1.
What are the key properties of 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid?
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid is sourced from PubChem (CID 5477219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).