2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one

C30H27BrN4O3S — CID 91970001

IUPAC2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSC3=NC(=Cc4ccc(Br)cc4)C(=O)N3c3ccccc3)CC2)cc1
InChIInChI=1S/C30H27BrN4O3S/c1-21(36)23-9-13-25(14-10-23)33-15-17-34(18-16-33)28(37)20-39-30-32-27(19-22-7-11-24(31)12-8-22)29(38)35(30)26-5-3-2-4-6-26/h2-14,19H,15-18,20H2,1H3
InChIKeyRBHICDACEWWTCV-UHFFFAOYSA-N
MW603.54 g/mol
LogP5.48
Rot. Bonds6

About 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one

2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one (PubChem CID 91970001) has the molecular formula C30H27BrN4O3S and a molecular weight of 603.54 g/mol. Its IUPAC name is 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one
PubChem CID91970001
Molecular FormulaC30H27BrN4O3S
Molecular Weight603.54 g/mol
Exact Mass602.10
IUPAC Name2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSC3=NC(=Cc4ccc(Br)cc4)C(=O)N3c3ccccc3)CC2)cc1
InChIInChI=1S/C30H27BrN4O3S/c1-21(36)23-9-13-25(14-10-23)33-15-17-34(18-16-33)28(37)20-39-30-32-27(19-22-7-11-24(31)12-8-22)29(38)35(30)26-5-3-2-4-6-26/h2-14,19H,15-18,20H2,1H3
InChIKeyRBHICDACEWWTCV-UHFFFAOYSA-N
XLogP5.48
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 124921978
(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 87048446
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 4816419
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
CID 155900965
2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295281
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 39522930
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 2606675

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one?
The IUPAC name of 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one (CID 91970001) is 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one.
What is the SMILES notation for 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one?
The canonical SMILES for 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one is CC(=O)c1ccc(N2CCN(C(=O)CSC3=NC(=Cc4ccc(Br)cc4)C(=O)N3c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one?
The InChIKey is RBHICDACEWWTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O3S/c1-21(36)23-9-13-25(14-10-23)33-15-17-34(18-16-33)28(37)20-39-30-32-27(19-22-7-11-24(31)12-8-22)29(38)35(30)26-5-3-2-4-6-26/h2-14,19H,15-18,20H2,1H3.
What are the key properties of 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one?
2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one has a molecular weight of 603.54 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one is sourced from PubChem (CID 91970001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).