(5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one

C22H15ClF2N2O3S — CID 2414390

IUPAC(5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
SMILESO=C1/C(=C\c2ccco2)N=C(SCc2cccc(Cl)c2)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H15ClF2N2O3S/c23-15-4-1-3-14(11-15)13-31-22-26-19(12-18-5-2-10-29-18)20(28)27(22)16-6-8-17(9-7-16)30-21(24)25/h1-12,21H,13H2/b19-12+
InChIKeyYTVBTOMHHDRNEV-XDHOZWIPSA-N
MW460.89 g/mol
LogP6.21
Rot. Bonds6

About (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one

(5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one (PubChem CID 2414390) has the molecular formula C22H15ClF2N2O3S and a molecular weight of 460.89 g/mol. Its IUPAC name is (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
PubChem CID2414390
Molecular FormulaC22H15ClF2N2O3S
Molecular Weight460.89 g/mol
Exact Mass460.05
IUPAC Name(5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
SMILESO=C1/C(=C\c2ccco2)N=C(SCc2cccc(Cl)c2)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H15ClF2N2O3S/c23-15-4-1-3-14(11-15)13-31-22-26-19(12-18-5-2-10-29-18)20(28)27(22)16-6-8-17(9-7-16)30-21(24)25/h1-12,21H,13H2/b19-12+
InChIKeyYTVBTOMHHDRNEV-XDHOZWIPSA-N
XLogP6.21
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
CID 2414392
N-(2,4-dichlorophenyl)-2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2448314
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
CID 4830552
3-[[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2079653
(5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
CID 98418413
2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 6216230
2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 91636006
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 6179550
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one
CID 6217695
3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 4005933
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one
CID 2416986
2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607823

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one (CID 2414390) is (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one is O=C1/C(=C\c2ccco2)N=C(SCc2cccc(Cl)c2)N1c1ccc(OC(F)F)cc1.
What is the InChIKey of (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The InChIKey is YTVBTOMHHDRNEV-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15ClF2N2O3S/c23-15-4-1-3-14(11-15)13-31-22-26-19(12-18-5-2-10-29-18)20(28)27(22)16-6-8-17(9-7-16)30-21(24)25/h1-12,21H,13H2/b19-12+.
What are the key properties of (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
(5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one has a molecular weight of 460.89 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 2414390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).