(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C25H21ClN2O3S — CID 16503311

IUPAC(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCc3ccccc3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O3S/c1-30-20-11-8-17(9-12-20)14-22-24(29)28(19-10-13-21(26)23(15-19)31-2)25(27-22)32-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b22-14-
InChIKeyMQFNOJPFZFYTGA-HMAPJEAMSA-N
MW464.97 g/mol
LogP6.03
Rot. Bonds6

About (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 16503311) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID16503311
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCc3ccccc3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O3S/c1-30-20-11-8-17(9-12-20)14-22-24(29)28(19-10-13-21(26)23(15-19)31-2)25(27-22)32-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b22-14-
InChIKeyMQFNOJPFZFYTGA-HMAPJEAMSA-N
XLogP6.03
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one with MolForge

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Related Compounds

ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
CID 4812032
(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 2606675
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
CID 35163914
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]imidazol-4-one
CID 28585394
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3397936
(5Z)-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-prop-2-enylsulfanylimidazol-4-one
CID 46246663
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 16503311) is (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3ccccc3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1.
What is the InChIKey of (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is MQFNOJPFZFYTGA-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-30-20-11-8-17(9-12-20)14-22-24(29)28(19-10-13-21(26)23(15-19)31-2)25(27-22)32-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b22-14-.
What are the key properties of (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 464.97 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 16503311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).