(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C20H18F2N2O3S — CID 19548044

IUPAC(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)ccc1OC(F)F
InChIInChI=1S/C20H18F2N2O3S/c1-3-26-17-11-13(8-9-16(17)27-19(21)22)10-14-18(25)24(20(28)23-14)15-7-5-4-6-12(15)2/h4-11,19H,3H2,1-2H3,(H,23,28)/b14-10+
InChIKeyKRGSETPLLZUCOD-GXDHUFHOSA-N
MW404.44 g/mol
LogP4.26
Rot. Bonds6

About (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548044) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548044
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)ccc1OC(F)F
InChIInChI=1S/C20H18F2N2O3S/c1-3-26-17-11-13(8-9-16(17)27-19(21)22)10-14-18(25)24(20(28)23-14)15-7-5-4-6-12(15)2/h4-11,19H,3H2,1-2H3,(H,23,28)/b14-10+
InChIKeyKRGSETPLLZUCOD-GXDHUFHOSA-N
XLogP4.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.26
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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510547
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
2-[2-ethoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 55433950
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19581145
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510509
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19546751
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5Z)-3-benzyl-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126361054
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 51391165
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546445

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19548044) is (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)ccc1OC(F)F.
What is the InChIKey of (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KRGSETPLLZUCOD-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-3-26-17-11-13(8-9-16(17)27-19(21)22)10-14-18(25)24(20(28)23-14)15-7-5-4-6-12(15)2/h4-11,19H,3H2,1-2H3,(H,23,28)/b14-10+.
What are the key properties of (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 404.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).