(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C21H21BrN2O3S — CID 19547756

IUPAC(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3cccc(Br)c3)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C21H21BrN2O3S/c22-14-5-4-8-16(11-14)26-13-18-10-9-17(27-18)12-19-20(25)24(21(28)23-19)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,23,28)/b19-12+
InChIKeyGWJPBDOSMJGKGD-XDHOZWIPSA-N
MW461.38 g/mol
LogP5.01
Rot. Bonds5

About (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547756) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19547756
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC Name(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3cccc(Br)c3)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C21H21BrN2O3S/c22-14-5-4-8-16(11-14)26-13-18-10-9-17(27-18)12-19-20(25)24(21(28)23-19)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,23,28)/b19-12+
InChIKeyGWJPBDOSMJGKGD-XDHOZWIPSA-N
XLogP5.01
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 19547756) is (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(COc3cccc(Br)c3)o2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GWJPBDOSMJGKGD-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c22-14-5-4-8-16(11-14)26-13-18-10-9-17(27-18)12-19-20(25)24(21(28)23-19)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,23,28)/b19-12+.
What are the key properties of (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 461.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).