iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane

C28H23INPS2 — CID 12613023

IUPACiodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane
SMILESCSc1sc(-c2ccccc2)nc1P(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23INPS2/c1-32-28-26(30-27(33-28)22-14-6-2-7-15-22)31(29,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyUQQBEFXMAPFHNP-UHFFFAOYSA-N
MW595.51 g/mol
LogP7.04
Rot. Bonds6

About iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane

iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane (PubChem CID 12613023) has the molecular formula C28H23INPS2 and a molecular weight of 595.51 g/mol. Its IUPAC name is iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane.

Molecular Properties

Compound Nameiodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane
PubChem CID12613023
Molecular FormulaC28H23INPS2
Molecular Weight595.51 g/mol
Exact Mass595.01
IUPAC Nameiodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane
SMILESCSc1sc(-c2ccccc2)nc1P(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23INPS2/c1-32-28-26(30-27(33-28)22-14-6-2-7-15-22)31(29,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyUQQBEFXMAPFHNP-UHFFFAOYSA-N
XLogP7.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.51
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane 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 iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane?
The IUPAC name of iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane (CID 12613023) is iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane.
What is the SMILES notation for iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane?
The canonical SMILES for iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane is CSc1sc(-c2ccccc2)nc1P(I)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane?
The InChIKey is UQQBEFXMAPFHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23INPS2/c1-32-28-26(30-27(33-28)22-14-6-2-7-15-22)31(29,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane?
iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane has a molecular weight of 595.51 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-(5-methylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenyl-λ5-phosphane is sourced from PubChem (CID 12613023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).