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

C18H13F3N2O3S — CID 98385018

IUPAC(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cccc(/C=C2/NC(=S)N(c3ccccc3F)C2=O)c1OC(F)F
InChIInChI=1S/C18H13F3N2O3S/c1-25-14-8-4-5-10(15(14)26-17(20)21)9-12-16(24)23(18(27)22-12)13-7-3-2-6-11(13)19/h2-9,17H,1H3,(H,22,27)/b12-9+
InChIKeyHQYVNBYBUFSJJM-FMIVXFBMSA-N
MW394.37 g/mol
LogP3.70
Rot. Bonds5

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

(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 98385018) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID98385018
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cccc(/C=C2/NC(=S)N(c3ccccc3F)C2=O)c1OC(F)F
InChIInChI=1S/C18H13F3N2O3S/c1-25-14-8-4-5-10(15(14)26-17(20)21)9-12-16(24)23(18(27)22-12)13-7-3-2-6-11(13)19/h2-9,17H,1H3,(H,22,27)/b12-9+
InChIKeyHQYVNBYBUFSJJM-FMIVXFBMSA-N
XLogP3.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.70
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)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927976
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394381
(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46813859
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 47061429
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5E)-3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546801
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5E)-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546802
(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227321

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 98385018) is (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is COc1cccc(/C=C2/NC(=S)N(c3ccccc3F)C2=O)c1OC(F)F.
What is the InChIKey of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HQYVNBYBUFSJJM-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-25-14-8-4-5-10(15(14)26-17(20)21)9-12-16(24)23(18(27)22-12)13-7-3-2-6-11(13)19/h2-9,17H,1H3,(H,22,27)/b12-9+.
What are the key properties of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 394.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 98385018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).