(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate

C27H20BClF4NPS — CID 45046563

IUPAC(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C27H20ClNPS.BF4/c28-25-26(29-27(31-25)21-13-5-1-6-14-21)30(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;/q+1;-1
InChIKeyLDIBAFCUHKRJMT-UHFFFAOYSA-N
MW543.76 g/mol
LogP7.38
Rot. Bonds5

About (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate

(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate (PubChem CID 45046563) has the molecular formula C27H20BClF4NPS and a molecular weight of 543.76 g/mol. Its IUPAC name is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate
PubChem CID45046563
Molecular FormulaC27H20BClF4NPS
Molecular Weight543.76 g/mol
Exact Mass543.08
IUPAC Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C27H20ClNPS.BF4/c28-25-26(29-27(31-25)21-13-5-1-6-14-21)30(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;/q+1;-1
InChIKeyLDIBAFCUHKRJMT-UHFFFAOYSA-N
XLogP7.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate?
The IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate (CID 45046563) is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate is Clc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate?
The InChIKey is LDIBAFCUHKRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNPS.BF4/c28-25-26(29-27(31-25)21-13-5-1-6-14-21)30(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;/q+1;-1.
What are the key properties of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate?
(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate has a molecular weight of 543.76 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 45046563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).