[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium

C35H30N2O2PS+ — CID 6217459

IUPAC[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
SMILESCc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\S)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H29N2O2PS/c1-26-22-24-28(25-23-26)36-34(39)32(37-33(38)27-14-6-2-7-15-27)35(41)40(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-25H,1H3,(H2-,36,37,38,39,41)/p+1
InChIKeyPZCXCGLZWADTEU-UHFFFAOYSA-O
MW573.68 g/mol
LogP6.46
Rot. Bonds8

About [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium

[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium (PubChem CID 6217459) has the molecular formula C35H30N2O2PS+ and a molecular weight of 573.68 g/mol. Its IUPAC name is [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
PubChem CID6217459
Molecular FormulaC35H30N2O2PS+
Molecular Weight573.68 g/mol
Exact Mass573.18
IUPAC Name[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
SMILESCc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\S)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H29N2O2PS/c1-26-22-24-28(25-23-26)36-34(39)32(37-33(38)27-14-6-2-7-15-27)35(41)40(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-25H,1H3,(H2-,36,37,38,39,41)/p+1
InChIKeyPZCXCGLZWADTEU-UHFFFAOYSA-O
XLogP6.46
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 56.46
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)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
[(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
[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366399
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium (CID 6217459) is [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium is Cc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\S)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
The InChIKey is PZCXCGLZWADTEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H29N2O2PS/c1-26-22-24-28(25-23-26)36-34(39)32(37-33(38)27-14-6-2-7-15-27)35(41)40(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-25H,1H3,(H2-,36,37,38,39,41)/p+1.
What are the key properties of [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium?
[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium has a molecular weight of 573.68 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 6217459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).