[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate

C22H17NO3S — CID 90823114

IUPAC[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
SMILESCC(=O)O/N=C(\C(=O)c1ccc(Sc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H17NO3S/c1-16(24)26-23-21(17-8-4-2-5-9-17)22(25)18-12-14-20(15-13-18)27-19-10-6-3-7-11-19/h2-15H,1H3/b23-21-
InChIKeyYZEPRUIYWHKIBE-LNVKXUELSA-N
MW375.45 g/mol
LogP4.99
Rot. Bonds6

About [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate

[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate (PubChem CID 90823114) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
PubChem CID90823114
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
SMILESCC(=O)O/N=C(\C(=O)c1ccc(Sc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H17NO3S/c1-16(24)26-23-21(17-8-4-2-5-9-17)22(25)18-12-14-20(15-13-18)27-19-10-6-3-7-11-19/h2-15H,1H3/b23-21-
InChIKeyYZEPRUIYWHKIBE-LNVKXUELSA-N
XLogP4.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

[[2-oxo-2-[4-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]sulfanylphenyl]-1-phenylethylidene]amino] acetate
CID 156861627
[[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
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 59207486
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 134371027
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?
The IUPAC name of [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate (CID 90823114) is [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?
The canonical SMILES for [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?
The InChIKey is YZEPRUIYWHKIBE-LNVKXUELSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-16(24)26-23-21(17-8-4-2-5-9-17)22(25)18-12-14-20(15-13-18)27-19-10-6-3-7-11-19/h2-15H,1H3/b23-21-.
What are the key properties of [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate?
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate has a molecular weight of 375.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate is sourced from PubChem (CID 90823114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).