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

C24H27N2O4S+ — CID 5477220

IUPAC3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
SMILESCC[n+]1c(/C=C/c2ccc(N(CCC(=O)O)CCC(=O)O)cc2C)sc2ccccc21
InChIInChI=1S/C24H26N2O4S/c1-3-26-20-6-4-5-7-21(20)31-22(26)11-9-18-8-10-19(16-17(18)2)25(14-12-23(27)28)15-13-24(29)30/h4-11,16H,3,12-15H2,1-2H3,(H-,27,28,29,30)/p+1
InChIKeyCYFMLIZXLRXKEH-UHFFFAOYSA-O
MW439.56 g/mol
LogP4.44
Rot. Bonds10

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

3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid (PubChem CID 5477220) has the molecular formula C24H27N2O4S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
PubChem CID5477220
Molecular FormulaC24H27N2O4S+
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid
SMILESCC[n+]1c(/C=C/c2ccc(N(CCC(=O)O)CCC(=O)O)cc2C)sc2ccccc21
InChIInChI=1S/C24H26N2O4S/c1-3-26-20-6-4-5-7-21(20)31-22(26)11-9-18-8-10-19(16-17(18)2)25(14-12-23(27)28)15-13-24(29)30/h4-11,16H,3,12-15H2,1-2H3,(H-,27,28,29,30)/p+1
InChIKeyCYFMLIZXLRXKEH-UHFFFAOYSA-O
XLogP4.44
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.44
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]anilino]propanoic acid
CID 5477219
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
CID 132514178
[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
CID 15064311
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
3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123607433
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398

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]-3-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid (CID 5477220) is 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]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]-3-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid is CC[n+]1c(/C=C/c2ccc(N(CCC(=O)O)CCC(=O)O)cc2C)sc2ccccc21.
What is the InChIKey of 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid?
The InChIKey is CYFMLIZXLRXKEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O4S/c1-3-26-20-6-4-5-7-21(20)31-22(26)11-9-18-8-10-19(16-17(18)2)25(14-12-23(27)28)15-13-24(29)30/h4-11,16H,3,12-15H2,1-2H3,(H-,27,28,29,30)/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]-3-methylanilino]propanoic acid?
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 4.44, 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]-3-methylanilino]propanoic acid is sourced from PubChem (CID 5477220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).