[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate

C26H29NO3S2 — CID 143968424

IUPAC[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
SMILESC=CS/C(=C\C)C(=O)O/N=C(\CCCCCC)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H29NO3S2/c1-4-7-8-12-15-23(27-30-26(29)24(5-2)31-6-3)25(28)20-16-18-22(19-17-20)32-21-13-10-9-11-14-21/h5-6,9-11,13-14,16-19H,3-4,7-8,12,15H2,1-2H3/b24-5-,27-23+
InChIKeySBFZZAAHAWQDND-WRAOUITRSA-N
MW467.66 g/mol
LogP7.67
Rot. Bonds13

About [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate

[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate (PubChem CID 143968424) has the molecular formula C26H29NO3S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate.

Molecular Properties

Compound Name[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
PubChem CID143968424
Molecular FormulaC26H29NO3S2
Molecular Weight467.66 g/mol
Exact Mass467.16
IUPAC Name[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
SMILESC=CS/C(=C\C)C(=O)O/N=C(\CCCCCC)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H29NO3S2/c1-4-7-8-12-15-23(27-30-26(29)24(5-2)31-6-3)25(28)20-16-18-22(19-17-20)32-21-13-10-9-11-14-21/h5-6,9-11,13-14,16-19H,3-4,7-8,12,15H2,1-2H3/b24-5-,27-23+
InChIKeySBFZZAAHAWQDND-WRAOUITRSA-N
XLogP7.67
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate 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-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 155002677
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate?
The IUPAC name of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate (CID 143968424) is [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate.
What is the SMILES notation for [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate?
The canonical SMILES for [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate is C=CS/C(=C\C)C(=O)O/N=C(\CCCCCC)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate?
The InChIKey is SBFZZAAHAWQDND-WRAOUITRSA-N. The full InChI is InChI=1S/C26H29NO3S2/c1-4-7-8-12-15-23(27-30-26(29)24(5-2)31-6-3)25(28)20-16-18-22(19-17-20)32-21-13-10-9-11-14-21/h5-6,9-11,13-14,16-19H,3-4,7-8,12,15H2,1-2H3/b24-5-,27-23+.
What are the key properties of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate?
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate has a molecular weight of 467.66 g/mol, XLogP of 7.67, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate is sourced from PubChem (CID 143968424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).