[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium

C34H28N2O2PS+ — CID 98404366

IUPAC[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
SMILESO=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(\S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N2O2PS/c37-32(26-16-6-1-7-17-26)36-31(33(38)35-27-18-8-2-9-19-27)34(40)39(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H2-,35,36,37,38,40)/p+1
InChIKeySGUIQZAGGDWXGU-UHFFFAOYSA-O
MW559.65 g/mol
LogP6.15
Rot. Bonds8

About [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium

[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium (PubChem CID 98404366) has the molecular formula C34H28N2O2PS+ and a molecular weight of 559.65 g/mol. Its IUPAC name is [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
PubChem CID98404366
Molecular FormulaC34H28N2O2PS+
Molecular Weight559.65 g/mol
Exact Mass559.16
IUPAC Name[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
SMILESO=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(\S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N2O2PS/c37-32(26-16-6-1-7-17-26)36-31(33(38)35-27-18-8-2-9-19-27)34(40)39(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H2-,35,36,37,38,40)/p+1
InChIKeySGUIQZAGGDWXGU-UHFFFAOYSA-O
XLogP6.15
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 6217459
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
CID 45048502
[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958881
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366399
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
CID 135459561
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium
CID 6056327
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277

Frequently Asked Questions

What is the IUPAC name of [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium (CID 98404366) is [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium is O=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(\S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
The InChIKey is SGUIQZAGGDWXGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H27N2O2PS/c37-32(26-16-6-1-7-17-26)36-31(33(38)35-27-18-8-2-9-19-27)34(40)39(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H2-,35,36,37,38,40)/p+1.
What are the key properties of [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium has a molecular weight of 559.65 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 98404366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).