4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate

C25H25F3N2O4S — CID 54582345

IUPAC4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
SMILESCN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)O)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17H2,1-2H3;(H,6,7)
InChIKeyBQJJJNLYSUPSJA-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.14
Rot. Bonds8

About 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate

4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate (PubChem CID 54582345) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
PubChem CID54582345
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate
SMILESCN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)O)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17H2,1-2H3;(H,6,7)
InChIKeyBQJJJNLYSUPSJA-UHFFFAOYSA-N
XLogP4.14
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate (CID 54582345) is 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate is CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)O)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is BQJJJNLYSUPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17H2,1-2H3;(H,6,7).
What are the key properties of 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate?
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 506.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 54582345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).