(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium

C34H27NO2PS+ — CID 135459561

IUPAC(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
SMILESO=C(NC(=S)C(=C(O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26NO2PS/c36-31(26-16-6-1-7-17-26)32(34(39)35-33(37)27-18-8-2-9-19-27)38(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H-,35,36,37,39)/p+1
InChIKeyDZJVCONTCQDFSK-UHFFFAOYSA-O
MW544.64 g/mol
LogP6.66
Rot. Bonds7

About (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium

(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium (PubChem CID 135459561) has the molecular formula C34H27NO2PS+ and a molecular weight of 544.64 g/mol. Its IUPAC name is (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
PubChem CID135459561
Molecular FormulaC34H27NO2PS+
Molecular Weight544.64 g/mol
Exact Mass544.15
IUPAC Name(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
SMILESO=C(NC(=S)C(=C(O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26NO2PS/c36-31(26-16-6-1-7-17-26)32(34(39)35-33(37)27-18-8-2-9-19-27)38(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H-,35,36,37,39)/p+1
InChIKeyDZJVCONTCQDFSK-UHFFFAOYSA-O
XLogP6.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-carbamothioylbenzamide;naphthalene
CID 20980035
N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide
CID 137331268
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443

Frequently Asked Questions

What is the IUPAC name of (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium?
The IUPAC name of (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium (CID 135459561) is (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium.
What is the SMILES notation for (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium?
The canonical SMILES for (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium is O=C(NC(=S)C(=C(O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium?
The InChIKey is DZJVCONTCQDFSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H26NO2PS/c36-31(26-16-6-1-7-17-26)32(34(39)35-33(37)27-18-8-2-9-19-27)38(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H-,35,36,37,39)/p+1.
What are the key properties of (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium?
(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium has a molecular weight of 544.64 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium is sourced from PubChem (CID 135459561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).