methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C21H19FN2O4S — CID 126216302

IUPACmethyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)N(C)C1=S
InChIInChI=1S/C21H19FN2O4S/c1-23-17(20(26)24(21(23)29)12-19(25)27-2)11-15-5-3-4-6-18(15)28-13-14-7-9-16(22)10-8-14/h3-11H,12-13H2,1-2H3/b17-11-
InChIKeyDNXOMVUTLBCPFO-BOPFTXTBSA-N
MW414.46 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126216302) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126216302
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Namemethyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)N(C)C1=S
InChIInChI=1S/C21H19FN2O4S/c1-23-17(20(26)24(21(23)29)12-19(25)27-2)11-15-5-3-4-6-18(15)28-13-14-7-9-16(22)10-8-14/h3-11H,12-13H2,1-2H3/b17-11-
InChIKeyDNXOMVUTLBCPFO-BOPFTXTBSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190831
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1291741
methyl 2-[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058043
methyl 2-[(5Z)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126057568
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126040644
methyl 2-[4-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4017494
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064826
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058620
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126079044
methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 5455942
methyl 2-[(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126216302) is methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)N(C)C1=S.
What is the InChIKey of methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is DNXOMVUTLBCPFO-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-23-17(20(26)24(21(23)29)12-19(25)27-2)11-15-5-3-4-6-18(15)28-13-14-7-9-16(22)10-8-14/h3-11H,12-13H2,1-2H3/b17-11-.
What are the key properties of methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 414.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126216302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).