2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C24H22N4O3S — CID 5293010

IUPAC2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C24H22N4O3S/c1-3-20(22(29)26-21-14-16(2)31-27-21)32-24-25-19(15-17-10-6-4-7-11-17)23(30)28(24)18-12-8-5-9-13-18/h4-15,20H,3H2,1-2H3,(H,26,27,29)/b19-15+
InChIKeyHGXUVFLIBUMLOE-XDJHFCHBSA-N
MW446.53 g/mol
LogP4.88
Rot. Bonds6

About 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 5293010) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID5293010
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C24H22N4O3S/c1-3-20(22(29)26-21-14-16(2)31-27-21)32-24-25-19(15-17-10-6-4-7-11-17)23(30)28(24)18-12-8-5-9-13-18/h4-15,20H,3H2,1-2H3,(H,26,27,29)/b19-15+
InChIKeyHGXUVFLIBUMLOE-XDJHFCHBSA-N
XLogP4.88
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Amino-4-oxo-1-m-tolyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651484
2-[(3-cyclopentyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 1305053
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-(5-methyl-3-isoxazolyl)butanamide
CID 2941476
2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 135420430
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(5-methyl-3-isoxazolyl)acetamide
CID 1567476
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2081892
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2429821
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2557016
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2608338
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2609971
2-((6-methyl-4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 3499113
N-(5-methyl-1,2-oxazol-3-yl)-2-{[6-methyl-4-oxo-3-(2-phenylethyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 4065616

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 5293010) is 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is HGXUVFLIBUMLOE-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-3-20(22(29)26-21-14-16(2)31-27-21)32-24-25-19(15-17-10-6-4-7-11-17)23(30)28(24)18-12-8-5-9-13-18/h4-15,20H,3H2,1-2H3,(H,26,27,29)/b19-15+.
What are the key properties of 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 446.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-benzylidene-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 5293010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).