[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate

C31H25NO4S — CID 174977486

IUPAC[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1ccccc1C
InChIInChI=1S/C31H25NO4S/c1-20-8-4-6-10-27(20)29(32-36-22(3)33)31(35)24-14-18-26(19-15-24)37-25-16-12-23(13-17-25)30(34)28-11-7-5-9-21(28)2/h4-19H,1-3H3
InChIKeyQBEYHCBVIGDRKR-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.84
Rot. Bonds8

About [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate

[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (PubChem CID 174977486) has the molecular formula C31H25NO4S and a molecular weight of 507.61 g/mol. Its IUPAC name is [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
PubChem CID174977486
Molecular FormulaC31H25NO4S
Molecular Weight507.61 g/mol
Exact Mass507.15
IUPAC Name[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1ccccc1C
InChIInChI=1S/C31H25NO4S/c1-20-8-4-6-10-27(20)29(32-36-22(3)33)31(35)24-14-18-26(19-15-24)37-25-16-12-23(13-17-25)30(34)28-11-7-5-9-21(28)2/h4-19H,1-3H3
InChIKeyQBEYHCBVIGDRKR-UHFFFAOYSA-N
XLogP6.84
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.84
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 118360112
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[(E)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate
CID 172921617
[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 134371027
[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
CID 76742406
[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 123494002
(2Z)-2-hydroxyimino-2-(2-methylphenyl)-1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]ethanone
CID 118360147
[(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 172917875
[(Z)-[2-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[2-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(2-methyl-5-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-4-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methyl-5-nitrophenyl)-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(Z)-[1-(2-methyl-4-nitrophenyl)-2-oxo-2-[4-[4-(4-phenylbenzoyl)phenyl]sulfanylphenyl]ethylidene]amino] acetate;[(Z)-[1-(2-methyl-5-nitrophenyl)-2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 172946669
(Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 144983520
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[(Z)-[1-chloro-2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] N-(hexylamino)carbamate
CID 155358942

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (CID 174977486) is [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is CC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C)cc2)cc1)c1ccccc1C.
What is the InChIKey of [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The InChIKey is QBEYHCBVIGDRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4S/c1-20-8-4-6-10-27(20)29(32-36-22(3)33)31(35)24-14-18-26(19-15-24)37-25-16-12-23(13-17-25)30(34)28-11-7-5-9-21(28)2/h4-19H,1-3H3.
What are the key properties of [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 507.61 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 174977486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).