(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one

C25H19FN2O4S — CID 6513053

IUPAC(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(SCC(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)ccc1O
InChIInChI=1S/C25H19FN2O4S/c1-32-23-14-16(7-12-21(23)29)13-20-24(31)28(19-5-3-2-4-6-19)25(27-20)33-15-22(30)17-8-10-18(26)11-9-17/h2-14,29H,15H2,1H3/b20-13-
InChIKeyYNFZZGLOQDYBEV-MOSHPQCFSA-N
MW462.50 g/mol
LogP4.90
Rot. Bonds6

About (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one

(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one (PubChem CID 6513053) has the molecular formula C25H19FN2O4S and a molecular weight of 462.50 g/mol. Its IUPAC name is (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
PubChem CID6513053
Molecular FormulaC25H19FN2O4S
Molecular Weight462.50 g/mol
Exact Mass462.10
IUPAC Name(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(SCC(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)ccc1O
InChIInChI=1S/C25H19FN2O4S/c1-32-23-14-16(7-12-21(23)29)13-20-24(31)28(19-5-3-2-4-6-19)25(27-20)33-15-22(30)17-8-10-18(26)11-9-17/h2-14,29H,15H2,1H3/b20-13-
InChIKeyYNFZZGLOQDYBEV-MOSHPQCFSA-N
XLogP4.90
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one with MolForge

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Related Compounds

5-(4-Hydroxy-3-methoxybenzylidene)-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 1377804
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 24240004
5-(3-Ethoxy-4-hydroxybenzylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazolidin-4-one
CID 1759112
(Z)-5-(4-hydroxy-3-methoxybenzylidene)-2-(4-(m-tolyl)piperazin-1-yl)thiazol-4(5H)-one
CID 1618084
(Z)-5-(4-hydroxy-3-methoxybenzylidene)-2-(4-(p-tolyl)piperazin-1-yl)thiazol-4(5H)-one
CID 1621377
5-(3,4-Dimethoxybenzylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazolidin-4-one
CID 1759082
US10300048, Eti-T-438
CID 1759110
(2E,5E)-5-(4-hydroxy-3-methoxybenzylidene)-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 1377803
5-(3-Ethoxy-4-hydroxybenzylidene)-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 5569940
US10300048, Eti-T-357
CID 118554613
(5E)-5-(4-fluorobenzylidene)-2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-3-phenyl-3,5-dihydro-4H-imidazol-4-one
CID 2722596
5-(4-Hydroxy-3-methoxybenzylidene)-3-(2-methylphenyl)-2-[(2-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1741108

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one?
The IUPAC name of (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one (CID 6513053) is (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one?
The canonical SMILES for (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one is COc1cc(/C=C2\N=C(SCC(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)ccc1O.
What is the InChIKey of (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one?
The InChIKey is YNFZZGLOQDYBEV-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H19FN2O4S/c1-32-23-14-16(7-12-21(23)29)13-20-24(31)28(19-5-3-2-4-6-19)25(27-20)33-15-22(30)17-8-10-18(26)11-9-17/h2-14,29H,15H2,1H3/b20-13-.
What are the key properties of (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one?
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one has a molecular weight of 462.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one is sourced from PubChem (CID 6513053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).