4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide

C23H25BrN2O2S — CID 86585226

IUPAC4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide
SMILESCCC(CC[n+]1c(C=CC=CNc2ccccc2)sc2ccccc21)C(=O)O.[Br-]
InChIInChI=1S/C23H24N2O2S.BrH/c1-2-18(23(26)27)15-17-25-20-12-6-7-13-21(20)28-22(25)14-8-9-16-24-19-10-4-3-5-11-19;/h3-14,16,18H,2,15,17H2,1H3,(H,26,27);1H
InChIKeyAEDIFNXKAGERKC-UHFFFAOYSA-N
MW473.44 g/mol
LogP2.33
Rot. Bonds9

About 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide

4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide (PubChem CID 86585226) has the molecular formula C23H25BrN2O2S and a molecular weight of 473.44 g/mol. Its IUPAC name is 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide.

Molecular Properties

Compound Name4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide
PubChem CID86585226
Molecular FormulaC23H25BrN2O2S
Molecular Weight473.44 g/mol
Exact Mass472.08
IUPAC Name4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide
SMILESCCC(CC[n+]1c(C=CC=CNc2ccccc2)sc2ccccc21)C(=O)O.[Br-]
InChIInChI=1S/C23H24N2O2S.BrH/c1-2-18(23(26)27)15-17-25-20-12-6-7-13-21(20)28-22(25)14-8-9-16-24-19-10-4-3-5-11-19;/h3-14,16,18H,2,15,17H2,1H3,(H,26,27);1H
InChIKeyAEDIFNXKAGERKC-UHFFFAOYSA-N
XLogP2.33
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
CID 58601261
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid
CID 87272277
N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 14069439
3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 91869543
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639
(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
CID 91972133
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
CID 45379442
N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
CID 6041777

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide?
The IUPAC name of 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide (CID 86585226) is 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide.
What is the SMILES notation for 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide?
The canonical SMILES for 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide is CCC(CC[n+]1c(C=CC=CNc2ccccc2)sc2ccccc21)C(=O)O.[Br-].
What is the InChIKey of 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide?
The InChIKey is AEDIFNXKAGERKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S.BrH/c1-2-18(23(26)27)15-17-25-20-12-6-7-13-21(20)28-22(25)14-8-9-16-24-19-10-4-3-5-11-19;/h3-14,16,18H,2,15,17H2,1H3,(H,26,27);1H.
What are the key properties of 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide?
4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide has a molecular weight of 473.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide is sourced from PubChem (CID 86585226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).