ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate

C27H21BF4N2O2S — CID 13114953

IUPACethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nc2ccccc2s1.F[B-](F)(F)F
InChIInChI=1S/C27H21N2O2S.BF4/c1-2-31-26(30)24-18-21(19-11-5-3-6-12-19)17-23(20-13-7-4-8-14-20)29(24)27-28-22-15-9-10-16-25(22)32-27;2-1(3,4)5/h3-18H,2H2,1H3;/q+1;-1
InChIKeyJBWPFDCXAUGASP-UHFFFAOYSA-N
MW524.35 g/mol
LogP7.38
Rot. Bonds5

About ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate

ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate (PubChem CID 13114953) has the molecular formula C27H21BF4N2O2S and a molecular weight of 524.35 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate
PubChem CID13114953
Molecular FormulaC27H21BF4N2O2S
Molecular Weight524.35 g/mol
Exact Mass524.14
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nc2ccccc2s1.F[B-](F)(F)F
InChIInChI=1S/C27H21N2O2S.BF4/c1-2-31-26(30)24-18-21(19-11-5-3-6-12-19)17-23(20-13-7-4-8-14-20)29(24)27-28-22-15-9-10-16-25(22)32-27;2-1(3,4)5/h3-18H,2H2,1H3;/q+1;-1
InChIKeyJBWPFDCXAUGASP-UHFFFAOYSA-N
XLogP7.38
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.35
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
CID 3791993
ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 12864297
ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
CID 3801063
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
CID 46906543
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate (CID 13114953) is ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate is CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nc2ccccc2s1.F[B-](F)(F)F.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate?
The InChIKey is JBWPFDCXAUGASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O2S.BF4/c1-2-31-26(30)24-18-21(19-11-5-3-6-12-19)17-23(20-13-7-4-8-14-20)29(24)27-28-22-15-9-10-16-25(22)32-27;2-1(3,4)5/h3-18H,2H2,1H3;/q+1;-1.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate?
ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate has a molecular weight of 524.35 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate is sourced from PubChem (CID 13114953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).