[5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide

C30H27INPS2 — CID 90489745

IUPAC[5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide
SMILESCCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C30H27NPS2.HI/c1-3-33-30-28(31-29(34-30)24-21-19-23(2)20-22-24)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-22H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyLUTUQLHBWXKFOT-UHFFFAOYSA-M
MW623.57 g/mol
LogP3.85
Rot. Bonds7

About [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide

[5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide (PubChem CID 90489745) has the molecular formula C30H27INPS2 and a molecular weight of 623.57 g/mol. Its IUPAC name is [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide
PubChem CID90489745
Molecular FormulaC30H27INPS2
Molecular Weight623.57 g/mol
Exact Mass623.04
IUPAC Name[5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide
SMILESCCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C30H27NPS2.HI/c1-3-33-30-28(31-29(34-30)24-21-19-23(2)20-22-24)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-22H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyLUTUQLHBWXKFOT-UHFFFAOYSA-M
XLogP3.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 53.85
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 [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide 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-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
The IUPAC name of [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide (CID 90489745) is [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
The canonical SMILES for [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide is CCSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
The InChIKey is LUTUQLHBWXKFOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27NPS2.HI/c1-3-33-30-28(31-29(34-30)24-21-19-23(2)20-22-24)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-22H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide?
[5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide has a molecular weight of 623.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfanyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 90489745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).