(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one

C33H34N4O6S — CID 87048446

IUPAC(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2/N=C(SCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)N(c3ccccc3)C2=O)c(OC)c(OC)c1
InChIInChI=1S/C33H34N4O6S/c1-22(38)23-10-12-25(13-11-23)35-14-16-36(17-15-35)30(39)21-44-33-34-28(32(40)37(33)26-8-6-5-7-9-26)19-24-18-27(41-2)20-29(42-3)31(24)43-4/h5-13,18-20H,14-17,21H2,1-4H3/b28-19+
InChIKeyFNANUAPLMYOSJG-TURZUDJPSA-N
MW614.72 g/mol
LogP4.74
Rot. Bonds9

About (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one

(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 87048446) has the molecular formula C33H34N4O6S and a molecular weight of 614.72 g/mol. Its IUPAC name is (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID87048446
Molecular FormulaC33H34N4O6S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC Name(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2/N=C(SCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)N(c3ccccc3)C2=O)c(OC)c(OC)c1
InChIInChI=1S/C33H34N4O6S/c1-22(38)23-10-12-25(13-11-23)35-14-16-36(17-15-35)30(39)21-44-33-34-28(32(40)37(33)26-8-6-5-7-9-26)19-24-18-27(41-2)20-29(42-3)31(24)43-4/h5-13,18-20H,14-17,21H2,1-4H3/b28-19+
InChIKeyFNANUAPLMYOSJG-TURZUDJPSA-N
XLogP4.74
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one
CID 91970001
(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
(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 2606675
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 4292867
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid
CID 53269869
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 125117520
(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 6519702
(5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 2485428

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (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) is (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(/C=C2/N=C(SCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)N(c3ccccc3)C2=O)c(OC)c(OC)c1.
What is the InChIKey of (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is FNANUAPLMYOSJG-TURZUDJPSA-N. The full InChI is InChI=1S/C33H34N4O6S/c1-22(38)23-10-12-25(13-11-23)35-14-16-36(17-15-35)30(39)21-44-33-34-28(32(40)37(33)26-8-6-5-7-9-26)19-24-18-27(41-2)20-29(42-3)31(24)43-4/h5-13,18-20H,14-17,21H2,1-4H3/b28-19+.
What are the key properties of (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one?
(5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 614.72 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(2,3,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 87048446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).