7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid

C23H25N2O2S+ — CID 87272277

IUPAC7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid
SMILESCCC(C(=O)O)C(C=CC=CNc1ccccc1)C[n+]1csc2ccccc21
InChIInChI=1S/C23H24N2O2S/c1-2-20(23(26)27)18(10-8-9-15-24-19-11-4-3-5-12-19)16-25-17-28-22-14-7-6-13-21(22)25/h3-15,17-18,20,24H,2,16H2,1H3/p+1
InChIKeyMOIDRFFIXGZCFN-UHFFFAOYSA-O
MW393.53 g/mol
LogP5.10
Rot. Bonds9

About 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid

7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid (PubChem CID 87272277) has the molecular formula C23H25N2O2S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid
PubChem CID87272277
Molecular FormulaC23H25N2O2S+
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid
SMILESCCC(C(=O)O)C(C=CC=CNc1ccccc1)C[n+]1csc2ccccc21
InChIInChI=1S/C23H24N2O2S/c1-2-20(23(26)27)18(10-8-9-15-24-19-11-4-3-5-12-19)16-25-17-28-22-14-7-6-13-21(22)25/h3-15,17-18,20,24H,2,16H2,1H3/p+1
InChIKeyMOIDRFFIXGZCFN-UHFFFAOYSA-O
XLogP5.10
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
CID 2842813
N,N'-diphenylhexa-1,3,5-triene-1,6-diamine;hydrochloride
CID 75086588
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
2-anilinoethenol
CID 154058037
N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 71380353
(Z)-1-anilino-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 135045536
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
(E)-1-anilino-2-methylpent-1-en-3-one
CID 102121591
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159

Frequently Asked Questions

What is the IUPAC name of 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid?
The IUPAC name of 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid (CID 87272277) is 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid.
What is the SMILES notation for 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid?
The canonical SMILES for 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid is CCC(C(=O)O)C(C=CC=CNc1ccccc1)C[n+]1csc2ccccc21.
What is the InChIKey of 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid?
The InChIKey is MOIDRFFIXGZCFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O2S/c1-2-20(23(26)27)18(10-8-9-15-24-19-11-4-3-5-12-19)16-25-17-28-22-14-7-6-13-21(22)25/h3-15,17-18,20,24H,2,16H2,1H3/p+1.
What are the key properties of 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid?
7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid has a molecular weight of 393.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-3-(1,3-benzothiazol-3-ium-3-ylmethyl)-2-ethylhepta-4,6-dienoic acid is sourced from PubChem (CID 87272277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).