[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate

C31H27N2O2S+ — CID 57391593

IUPAC[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(OC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C31H27N2O2S/c1-32(2)26-18-15-23(16-19-26)17-20-30-33(28-13-6-7-14-29(28)36-30)22-24-9-8-12-27(21-24)35-31(34)25-10-4-3-5-11-25/h3-21H,22H2,1-2H3/q+1
InChIKeyCHYSCSIAUBDUAX-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.69
Rot. Bonds7

About [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate

[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate (PubChem CID 57391593) has the molecular formula C31H27N2O2S+ and a molecular weight of 491.64 g/mol. Its IUPAC name is [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
PubChem CID57391593
Molecular FormulaC31H27N2O2S+
Molecular Weight491.64 g/mol
Exact Mass491.18
IUPAC Name[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(OC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C31H27N2O2S/c1-32(2)26-18-15-23(16-19-26)17-20-30-33(28-13-6-7-14-29(28)36-30)22-24-9-8-12-27(21-24)35-31(34)25-10-4-3-5-11-25/h3-21H,22H2,1-2H3/q+1
InChIKeyCHYSCSIAUBDUAX-UHFFFAOYSA-N
XLogP6.69
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate?
The IUPAC name of [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate (CID 57391593) is [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate.
What is the SMILES notation for [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate?
The canonical SMILES for [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(OC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate?
The InChIKey is CHYSCSIAUBDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O2S/c1-32(2)26-18-15-23(16-19-26)17-20-30-33(28-13-6-7-14-29(28)36-30)22-24-9-8-12-27(21-24)35-31(34)25-10-4-3-5-11-25/h3-21H,22H2,1-2H3/q+1.
What are the key properties of [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate?
[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate has a molecular weight of 491.64 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate is sourced from PubChem (CID 57391593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).