5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C102H90F2N9O23S6+ — CID 161066036

IUPAC5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(F)(F)c1ccc(-c2ccc(C=C3NC(=S)NC3=O)o2)cc1.CCN1C(=O)C(=Cc2ccc(-c3cc(OC)ccc3OC)o2)OC1=S.CCN1C(=O)C(=Cc2ccc(-c3ccc(C)c([N+](C)=O)c3)o2)OC1=S.CCN1C(=O)C(=Cc2ccc(-c3ccc(OC)c(OC)c3)o2)OC1=S.COc1ccc(-c2ccc(C=C3CC(=S)NC3=O)o2)cc1OC.O=C1NC(=S)NC1=Cc1ccc(-c2cccc(CO)c2)o1
InChIInChI=1S/C18H17N2O4S.2C18H17NO5S.C17H15NO4S.C16H12F2N2O2S.C15H12N2O3S/c1-4-20-17(21)16(24-18(20)25)10-13-7-8-15(23-13)12-6-5-11(2)14(9-12)19(3)22;1-4-19-17(20)16(24-18(19)25)10-12-6-8-15(23-12)13-9-11(21-2)5-7-14(13)22-3;1-4-19-17(20)16(24-18(19)25)10-12-6-8-13(23-12)11-5-7-14(21-2)15(9-11)22-3;1-20-14-5-3-10(8-15(14)21-2)13-6-4-12(22-13)7-11-9-16(23)18-17(11)19;1-16(17,18)10-4-2-9(3-5-10)13-7-6-11(22-13)8-12-14(21)20-15(23)19-12;18-8-9-2-1-3-10(6-9)13-5-4-11(20-13)7-12-14(19)17-15(21)16-12/h3*5-10H,4H2,1-3H3;3-8H,9H2,1-2H3,(H,18,19,23);2-8H,1H3,(H2,19,20,21,23);1-7,18H,8H2,(H2,16,17,19,21)/q+1;;;;;
InChIKeyUEANJRWHUOJTRS-UHFFFAOYSA-N
MW2040.28 g/mol
LogP19.12
Rot. Bonds24

About 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 161066036) has the molecular formula C102H90F2N9O23S6+ and a molecular weight of 2040.28 g/mol. Its IUPAC name is 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID161066036
Molecular FormulaC102H90F2N9O23S6+
Molecular Weight2040.28 g/mol
Exact Mass2038.44
IUPAC Name5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(F)(F)c1ccc(-c2ccc(C=C3NC(=S)NC3=O)o2)cc1.CCN1C(=O)C(=Cc2ccc(-c3cc(OC)ccc3OC)o2)OC1=S.CCN1C(=O)C(=Cc2ccc(-c3ccc(C)c([N+](C)=O)c3)o2)OC1=S.CCN1C(=O)C(=Cc2ccc(-c3ccc(OC)c(OC)c3)o2)OC1=S.COc1ccc(-c2ccc(C=C3CC(=S)NC3=O)o2)cc1OC.O=C1NC(=S)NC1=Cc1ccc(-c2cccc(CO)c2)o1
InChIInChI=1S/C18H17N2O4S.2C18H17NO5S.C17H15NO4S.C16H12F2N2O2S.C15H12N2O3S/c1-4-20-17(21)16(24-18(20)25)10-13-7-8-15(23-13)12-6-5-11(2)14(9-12)19(3)22;1-4-19-17(20)16(24-18(19)25)10-12-6-8-15(23-12)13-9-11(21-2)5-7-14(13)22-3;1-4-19-17(20)16(24-18(19)25)10-12-6-8-13(23-12)11-5-7-14(21-2)15(9-11)22-3;1-20-14-5-3-10(8-15(14)21-2)13-6-4-12(22-13)7-11-9-16(23)18-17(11)19;1-16(17,18)10-4-2-9(3-5-10)13-7-6-11(22-13)8-12-14(21)20-15(23)19-12;18-8-9-2-1-3-10(6-9)13-5-4-11(20-13)7-12-14(19)17-15(21)16-12/h3*5-10H,4H2,1-3H3;3-8H,9H2,1-2H3,(H,18,19,23);2-8H,1H3,(H2,19,20,21,23);1-7,18H,8H2,(H2,16,17,19,21)/q+1;;;;;
InChIKeyUEANJRWHUOJTRS-UHFFFAOYSA-N
XLogP19.12
TPSA374.51 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002040.28
LogP ≤ 519.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 161066036) is 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC(F)(F)c1ccc(-c2ccc(C=C3NC(=S)NC3=O)o2)cc1.CCN1C(=O)C(=Cc2ccc(-c3cc(OC)ccc3OC)o2)OC1=S.CCN1C(=O)C(=Cc2ccc(-c3ccc(C)c([N+](C)=O)c3)o2)OC1=S.CCN1C(=O)C(=Cc2ccc(-c3ccc(OC)c(OC)c3)o2)OC1=S.COc1ccc(-c2ccc(C=C3CC(=S)NC3=O)o2)cc1OC.O=C1NC(=S)NC1=Cc1ccc(-c2cccc(CO)c2)o1.
What is the InChIKey of 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UEANJRWHUOJTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O4S.2C18H17NO5S.C17H15NO4S.C16H12F2N2O2S.C15H12N2O3S/c1-4-20-17(21)16(24-18(20)25)10-13-7-8-15(23-13)12-6-5-11(2)14(9-12)19(3)22;1-4-19-17(20)16(24-18(19)25)10-12-6-8-15(23-12)13-9-11(21-2)5-7-14(13)22-3;1-4-19-17(20)16(24-18(19)25)10-12-6-8-13(23-12)11-5-7-14(21-2)15(9-11)22-3;1-20-14-5-3-10(8-15(14)21-2)13-6-4-12(22-13)7-11-9-16(23)18-17(11)19;1-16(17,18)10-4-2-9(3-5-10)13-7-6-11(22-13)8-12-14(21)20-15(23)19-12;18-8-9-2-1-3-10(6-9)13-5-4-11(20-13)7-12-14(19)17-15(21)16-12/h3*5-10H,4H2,1-3H3;3-8H,9H2,1-2H3,(H,18,19,23);2-8H,1H3,(H2,19,20,21,23);1-7,18H,8H2,(H2,16,17,19,21)/q+1;;;;;.
What are the key properties of 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 2040.28 g/mol, XLogP of 19.12, 24 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(1,1-difluoroethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;5-[[5-(2,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;5-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one;3-[[5-(3,4-dimethoxyphenyl)furan-2-yl]methylidene]-5-sulfanylidenepyrrolidin-2-one;[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]furan-2-yl]-2-methylphenyl]-methyl-oxoazanium;5-[[5-[3-(hydroxymethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 161066036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).