[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate

C31H23NO4S — CID 156861627

IUPAC[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate
SMILESCC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H23NO4S/c1-22(33)36-32-30(25-10-6-3-7-11-25)31(35)26-15-19-28(20-16-26)37-27-17-12-23(13-18-27)14-21-29(34)24-8-4-2-5-9-24/h2-21H,1H3
InChIKeyWCLLKPBGAXAVQE-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.88
Rot. Bonds9

About [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate

[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate (PubChem CID 156861627) has the molecular formula C31H23NO4S and a molecular weight of 505.60 g/mol. Its IUPAC name is [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate.

Molecular Properties

Compound Name[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate
PubChem CID156861627
Molecular FormulaC31H23NO4S
Molecular Weight505.60 g/mol
Exact Mass505.13
IUPAC Name[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate
SMILESCC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H23NO4S/c1-22(33)36-32-30(25-10-6-3-7-11-25)31(35)26-15-19-28(20-16-26)37-27-17-12-23(13-18-27)14-21-29(34)24-8-4-2-5-9-24/h2-21H,1H3
InChIKeyWCLLKPBGAXAVQE-UHFFFAOYSA-N
XLogP6.88
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[[2-(4-methoxyphenyl)-2-oxo-1-phenylethylidene]amino] acetate
CID 72596234
[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 174977486
[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino] acetate
CID 166064621
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509

Frequently Asked Questions

What is the IUPAC name of [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate?
The IUPAC name of [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate (CID 156861627) is [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate.
What is the SMILES notation for [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate?
The canonical SMILES for [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate is CC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate?
The InChIKey is WCLLKPBGAXAVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO4S/c1-22(33)36-32-30(25-10-6-3-7-11-25)31(35)26-15-19-28(20-16-26)37-27-17-12-23(13-18-27)14-21-29(34)24-8-4-2-5-9-24/h2-21H,1H3.
What are the key properties of [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate?
[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate has a molecular weight of 505.60 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate is sourced from PubChem (CID 156861627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).