(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C24H25FN2O3S — CID 6014540

IUPAC(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C24H25FN2O3S/c1-29-22-14-16(11-12-21(22)30-15-17-7-5-6-10-19(17)25)13-20-23(28)27(24(31)26-20)18-8-3-2-4-9-18/h5-7,10-14,18H,2-4,8-9,15H2,1H3,(H,26,31)/b20-13+
InChIKeyMRJVTAIVLCDZQX-DEDYPNTBSA-N
MW440.54 g/mol
LogP4.80
Rot. Bonds6

About (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6014540) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6014540
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C24H25FN2O3S/c1-29-22-14-16(11-12-21(22)30-15-17-7-5-6-10-19(17)25)13-20-23(28)27(24(31)26-20)18-8-3-2-4-9-18/h5-7,10-14,18H,2-4,8-9,15H2,1H3,(H,26,31)/b20-13+
InChIKeyMRJVTAIVLCDZQX-DEDYPNTBSA-N
XLogP4.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126093598
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020230
3-cyclohexyl-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3442593
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547735
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
3-(4-ethoxyphenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1346302
(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126088647
(5E)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126212656
(5E)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6014540) is (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MRJVTAIVLCDZQX-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-29-22-14-16(11-12-21(22)30-15-17-7-5-6-10-19(17)25)13-20-23(28)27(24(31)26-20)18-8-3-2-4-9-18/h5-7,10-14,18H,2-4,8-9,15H2,1H3,(H,26,31)/b20-13+.
What are the key properties of (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 440.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6014540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).