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

C27H20ClNPS+ — CID 4179939

IUPAC(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20ClNPS/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/h1-20H/q+1
InChIKeySBVPRRLSYZABSM-UHFFFAOYSA-N
MW456.96 g/mol
LogP6.08
Rot. Bonds5

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

(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium (PubChem CID 4179939) has the molecular formula C27H20ClNPS+ and a molecular weight of 456.96 g/mol. Its IUPAC name is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium
PubChem CID4179939
Molecular FormulaC27H20ClNPS+
Molecular Weight456.96 g/mol
Exact Mass456.07
IUPAC Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20ClNPS/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/h1-20H/q+1
InChIKeySBVPRRLSYZABSM-UHFFFAOYSA-N
XLogP6.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium?
The IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium (CID 4179939) is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium.
What is the SMILES notation for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium?
The canonical SMILES for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium is Clc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium?
The InChIKey is SBVPRRLSYZABSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNPS/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/h1-20H/q+1.
What are the key properties of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium?
(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium has a molecular weight of 456.96 g/mol, XLogP of 6.08, 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 is sourced from PubChem (CID 4179939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).