(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C18H13FN2O3S — CID 47061429

IUPAC(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2cccc3c2OCCO3)NC(=S)N1c1ccccc1F
InChIInChI=1S/C18H13FN2O3S/c19-12-5-1-2-6-14(12)21-17(22)13(20-18(21)25)10-11-4-3-7-15-16(11)24-9-8-23-15/h1-7,10H,8-9H2,(H,20,25)/b13-10-
InChIKeyQJFRSXVVHGIRQZ-RAXLEYEMSA-N
MW356.38 g/mol
LogP2.86
Rot. Bonds2

About (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 47061429) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID47061429
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2cccc3c2OCCO3)NC(=S)N1c1ccccc1F
InChIInChI=1S/C18H13FN2O3S/c19-12-5-1-2-6-14(12)21-17(22)13(20-18(21)25)10-11-4-3-7-15-16(11)24-9-8-23-15/h1-7,10H,8-9H2,(H,20,25)/b13-10-
InChIKeyQJFRSXVVHGIRQZ-RAXLEYEMSA-N
XLogP2.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.86
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

(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 98385018
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5Z)-3-(2-fluorophenyl)-5-(naphthalen-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98671229
(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46813859
(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510233
(5Z)-3-(2-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510248
5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71943704
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548076
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494850
(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 37466953
(5Z)-3-(2-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 27718634

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 47061429) is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2cccc3c2OCCO3)NC(=S)N1c1ccccc1F.
What is the InChIKey of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QJFRSXVVHGIRQZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c19-12-5-1-2-6-14(12)21-17(22)13(20-18(21)25)10-11-4-3-7-15-16(11)24-9-8-23-15/h1-7,10H,8-9H2,(H,20,25)/b13-10-.
What are the key properties of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 356.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 47061429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).