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

C29H25NPS+ — CID 19965661

IUPAC(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium
SMILESCc1sc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H25NPS/c1-23-29(24-14-6-2-7-15-24)30-28(32-23)22-31(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22H2,1H3/q+1
InChIKeyWYHCUESJUIBZOU-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.61
Rot. Bonds6

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

(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium (PubChem CID 19965661) has the molecular formula C29H25NPS+ and a molecular weight of 450.57 g/mol. Its IUPAC name is (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium
PubChem CID19965661
Molecular FormulaC29H25NPS+
Molecular Weight450.57 g/mol
Exact Mass450.14
IUPAC Name(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium
SMILESCc1sc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H25NPS/c1-23-29(24-14-6-2-7-15-24)30-28(32-23)22-31(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22H2,1H3/q+1
InChIKeyWYHCUESJUIBZOU-UHFFFAOYSA-N
XLogP6.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium (CID 19965661) is (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium is Cc1sc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium?
The InChIKey is WYHCUESJUIBZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NPS/c1-23-29(24-14-6-2-7-15-24)30-28(32-23)22-31(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22H2,1H3/q+1.
What are the key properties of (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium?
(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium has a molecular weight of 450.57 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 19965661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).