5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one

C18H11FN2O4S — CID 1418142

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N(C(=O)c2ccc(F)cc2)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H11FN2O4S/c19-12-4-2-11(3-5-12)17(23)21-13(16(22)20-18(21)26)7-10-1-6-14-15(8-10)25-9-24-14/h1-8H,9H2,(H,20,22,26)
InChIKeyFWMOGCFJSDMRDE-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.45
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 1418142) has the molecular formula C18H11FN2O4S and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID1418142
Molecular FormulaC18H11FN2O4S
Molecular Weight370.36 g/mol
Exact Mass370.04
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N(C(=O)c2ccc(F)cc2)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H11FN2O4S/c19-12-4-2-11(3-5-12)17(23)21-13(16(22)20-18(21)26)7-10-1-6-14-15(8-10)25-9-24-14/h1-8H,9H2,(H,20,22,26)
InChIKeyFWMOGCFJSDMRDE-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132400
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
CID 162938933
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874260
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4227729
5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
CID 142671335
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one (CID 1418142) is 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N(C(=O)c2ccc(F)cc2)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FWMOGCFJSDMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O4S/c19-12-4-2-11(3-5-12)17(23)21-13(16(22)20-18(21)26)7-10-1-6-14-15(8-10)25-9-24-14/h1-8H,9H2,(H,20,22,26).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 370.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1418142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).