(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one

C25H21NOS2 — CID 102321514

IUPAC(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one
SMILESO=C(C=C1SCCS1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21NOS2/c27-24(19-25-28-17-18-29-25)16-13-20-11-14-23(15-12-20)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,19H,17-18H2/b16-13+
InChIKeyLUBJVKCHAWFSIH-DTQAZKPQSA-N
MW415.58 g/mol
LogP7.06
Rot. Bonds6

About (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one

(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one (PubChem CID 102321514) has the molecular formula C25H21NOS2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one
PubChem CID102321514
Molecular FormulaC25H21NOS2
Molecular Weight415.58 g/mol
Exact Mass415.11
IUPAC Name(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one
SMILESO=C(C=C1SCCS1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21NOS2/c27-24(19-25-28-17-18-29-25)16-13-20-11-14-23(15-12-20)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,19H,17-18H2/b16-13+
InChIKeyLUBJVKCHAWFSIH-DTQAZKPQSA-N
XLogP7.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one
CID 46859110
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
2-methylidene-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid
CID 154114481
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476667
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 123770908

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one (CID 102321514) is (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one is O=C(C=C1SCCS1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one?
The InChIKey is LUBJVKCHAWFSIH-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H21NOS2/c27-24(19-25-28-17-18-29-25)16-13-20-11-14-23(15-12-20)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,19H,17-18H2/b16-13+.
What are the key properties of (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one?
(E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one has a molecular weight of 415.58 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dithiolan-2-ylidene)-4-[4-(N-phenylanilino)phenyl]but-3-en-2-one is sourced from PubChem (CID 102321514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).