(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C25H21FN2O3S — CID 126040958

IUPAC(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O3S/c1-27-21(24(29)28(25(27)32)20-6-4-3-5-7-20)14-18-10-13-22(23(15-18)30-2)31-16-17-8-11-19(26)12-9-17/h3-15H,16H2,1-2H3/b21-14-
InChIKeyODEANQRUXCCFFA-STZFKDTASA-N
MW448.52 g/mol
LogP5.02
Rot. Bonds6

About (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126040958) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126040958
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O3S/c1-27-21(24(29)28(25(27)32)20-6-4-3-5-7-20)14-18-10-13-22(23(15-18)30-2)31-16-17-8-11-19(26)12-9-17/h3-15H,16H2,1-2H3/b21-14-
InChIKeyODEANQRUXCCFFA-STZFKDTASA-N
XLogP5.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126045986
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126039003
(5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126048175
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266782
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126043901
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2180414
4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1006410
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199080
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048609
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126040958) is (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ODEANQRUXCCFFA-STZFKDTASA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-27-21(24(29)28(25(27)32)20-6-4-3-5-7-20)14-18-10-13-22(23(15-18)30-2)31-16-17-8-11-19(26)12-9-17/h3-15H,16H2,1-2H3/b21-14-.
What are the key properties of (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 448.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126040958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).