(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C20H17ClF2N2O3S — CID 24510441

IUPAC(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cccc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)c1OC(F)F
InChIInChI=1S/C20H17ClF2N2O3S/c1-2-27-16-9-5-7-12(17(16)28-19(22)23)10-15-18(26)25(20(29)24-15)11-13-6-3-4-8-14(13)21/h3-10,19H,2,11H2,1H3,(H,24,29)/b15-10-
InChIKeyNAFXYEJGRHOEAW-GDNBJRDFSA-N
MW438.88 g/mol
LogP4.60
Rot. Bonds7

About (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510441) has the molecular formula C20H17ClF2N2O3S and a molecular weight of 438.88 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID24510441
Molecular FormulaC20H17ClF2N2O3S
Molecular Weight438.88 g/mol
Exact Mass438.06
IUPAC Name(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cccc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)c1OC(F)F
InChIInChI=1S/C20H17ClF2N2O3S/c1-2-27-16-9-5-7-12(17(16)28-19(22)23)10-15-18(26)25(20(29)24-15)11-13-6-3-4-8-14(13)21/h3-10,19H,2,11H2,1H3,(H,24,29)/b15-10-
InChIKeyNAFXYEJGRHOEAW-GDNBJRDFSA-N
XLogP4.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.60
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

5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
5-[(2-ethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4282680
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 9039578
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331639
5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1003291
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 98385018
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46633353

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 24510441) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1cccc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)c1OC(F)F.
What is the InChIKey of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NAFXYEJGRHOEAW-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3S/c1-2-27-16-9-5-7-12(17(16)28-19(22)23)10-15-18(26)25(20(29)24-15)11-13-6-3-4-8-14(13)21/h3-10,19H,2,11H2,1H3,(H,24,29)/b15-10-.
What are the key properties of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 438.88 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).