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

C27H20Cl2NO4PS — CID 45048218

IUPAC(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H20ClNPS.ClHO4/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;(H,2,3,4,5)/q+1;/p-1
InChIKeyHABGNPMVQNPCES-UHFFFAOYSA-M
MW556.41 g/mol
LogP1.33
Rot. Bonds5

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

(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate (PubChem CID 45048218) has the molecular formula C27H20Cl2NO4PS and a molecular weight of 556.41 g/mol. Its IUPAC name is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate
PubChem CID45048218
Molecular FormulaC27H20Cl2NO4PS
Molecular Weight556.41 g/mol
Exact Mass555.02
IUPAC Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H20ClNPS.ClHO4/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;(H,2,3,4,5)/q+1;/p-1
InChIKeyHABGNPMVQNPCES-UHFFFAOYSA-M
XLogP1.33
TPSA105.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 perchlorate?
The IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate (CID 45048218) is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate.
What is the SMILES notation for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate?
The canonical SMILES for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate is Clc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate?
The InChIKey is HABGNPMVQNPCES-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20ClNPS.ClHO4/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;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate?
(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate has a molecular weight of 556.41 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium perchlorate is sourced from PubChem (CID 45048218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).