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

C31H27NOPS2+ — CID 3090638

IUPAC[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium
SMILESCC(=O)CSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NOPS2/c1-23-18-20-25(21-19-23)30-32-29(31(36-30)35-22-24(2)33)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21H,22H2,1-2H3/q+1
InChIKeyGLJAEUGRDKDIEC-UHFFFAOYSA-N
MW524.67 g/mol
LogP6.42
Rot. Bonds8

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

[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium (PubChem CID 3090638) has the molecular formula C31H27NOPS2+ and a molecular weight of 524.67 g/mol. Its IUPAC name is [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium
PubChem CID3090638
Molecular FormulaC31H27NOPS2+
Molecular Weight524.67 g/mol
Exact Mass524.13
IUPAC Name[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium
SMILESCC(=O)CSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NOPS2/c1-23-18-20-25(21-19-23)30-32-29(31(36-30)35-22-24(2)33)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21H,22H2,1-2H3/q+1
InChIKeyGLJAEUGRDKDIEC-UHFFFAOYSA-N
XLogP6.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
CID 45046730
(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride
CID 45046562
[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126957763
[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126958036
[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide
CID 126960749
1-(4-methylphenyl)-2-[6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylethanone
CID 20900558
(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate
CID 45046563
1-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one;propane
CID 169104011
5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623088
1-[(2-methyl-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)sulfanyl]propan-2-one
CID 51700685
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
butan-2-one;methanol;toluene
CID 23136147

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium?
The IUPAC name of [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium (CID 3090638) is [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium is CC(=O)CSc1sc(-c2ccc(C)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium?
The InChIKey is GLJAEUGRDKDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NOPS2/c1-23-18-20-25(21-19-23)30-32-29(31(36-30)35-22-24(2)33)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21H,22H2,1-2H3/q+1.
What are the key properties of [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium?
[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium has a molecular weight of 524.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 3090638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).