3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione

C30H28N4O3S — CID 125117496

IUPAC3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione
SMILESCC(C)(C)c1ccc(/C=C2/N=C(SCCn3c(=O)[nH]c4ccccc4c3=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H28N4O3S/c1-30(2,3)21-15-13-20(14-16-21)19-25-27(36)34(22-9-5-4-6-10-22)29(32-25)38-18-17-33-26(35)23-11-7-8-12-24(23)31-28(33)37/h4-16,19H,17-18H2,1-3H3,(H,31,37)/b25-19+
InChIKeyFMEQIKALDGLIEN-NCELDCMTSA-N
MW524.65 g/mol
LogP5.16
Rot. Bonds5

About 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione

3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione (PubChem CID 125117496) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione
PubChem CID125117496
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC Name3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione
SMILESCC(C)(C)c1ccc(/C=C2/N=C(SCCn3c(=O)[nH]c4ccccc4c3=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H28N4O3S/c1-30(2,3)21-15-13-20(14-16-21)19-25-27(36)34(22-9-5-4-6-10-22)29(32-25)38-18-17-33-26(35)23-11-7-8-12-24(23)31-28(33)37/h4-16,19H,17-18H2,1-3H3,(H,31,37)/b25-19+
InChIKeyFMEQIKALDGLIEN-NCELDCMTSA-N
XLogP5.16
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.16
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-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 125117952
3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 678582
3-(2-methylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 15165577
3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione
CID 10411093
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
CID 155900965
5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321
3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
CID 53270271
N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
CID 21233184
3-[3-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16504003

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione (CID 125117496) is 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione is CC(C)(C)c1ccc(/C=C2/N=C(SCCn3c(=O)[nH]c4ccccc4c3=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione?
The InChIKey is FMEQIKALDGLIEN-NCELDCMTSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-30(2,3)21-15-13-20(14-16-21)19-25-27(36)34(22-9-5-4-6-10-22)29(32-25)38-18-17-33-26(35)23-11-7-8-12-24(23)31-28(33)37/h4-16,19H,17-18H2,1-3H3,(H,31,37)/b25-19+.
What are the key properties of 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione?
3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione has a molecular weight of 524.65 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 125117496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).