(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one

C24H24F2N4O3S — CID 39522930

IUPAC(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
SMILESCN(C)c1ccc(/C=C2\N=C(SCC(=O)N3CCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C24H24F2N4O3S/c1-28(2)17-6-4-16(5-7-17)14-20-22(32)30(18-8-10-19(11-9-18)33-23(25)26)24(27-20)34-15-21(31)29-12-3-13-29/h4-11,14,23H,3,12-13,15H2,1-2H3/b20-14-
InChIKeyIOIXENKFWNLBMC-ZHZULCJRSA-N
MW486.54 g/mol
LogP4.06
Rot. Bonds7

About (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one

(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one (PubChem CID 39522930) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
PubChem CID39522930
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Name(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
SMILESCN(C)c1ccc(/C=C2\N=C(SCC(=O)N3CCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C24H24F2N4O3S/c1-28(2)17-6-4-16(5-7-17)14-20-22(32)30(18-8-10-19(11-9-18)33-23(25)26)24(27-20)34-15-21(31)29-12-3-13-29/h4-11,14,23H,3,12-13,15H2,1-2H3/b20-14-
InChIKeyIOIXENKFWNLBMC-ZHZULCJRSA-N
XLogP4.06
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one
CID 42966839
2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 5206939
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2126935
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
CID 6055178
(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 2606675
3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 4202237
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
CID 5293429
2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 6371389
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
7-[[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;N,N-dimethylformamide
CID 73243235

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one (CID 39522930) is (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one is CN(C)c1ccc(/C=C2\N=C(SCC(=O)N3CCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
The InChIKey is IOIXENKFWNLBMC-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-28(2)17-6-4-16(5-7-17)14-20-22(32)30(18-8-10-19(11-9-18)33-23(25)26)24(27-20)34-15-21(31)29-12-3-13-29/h4-11,14,23H,3,12-13,15H2,1-2H3/b20-14-.
What are the key properties of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one has a molecular weight of 486.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 39522930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).