[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate

C20H18N2O4S — CID 6210875

IUPAC[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COC(C)=O
InChIInChI=1S/C20H18N2O4S/c1-13(23)26-12-15-10-14(8-9-18(15)25-2)11-17-19(24)22(20(27)21-17)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,21,27)/b17-11+
InChIKeyXUFKWKJPQPRJRC-GZTJUZNOSA-N
MW382.44 g/mol
LogP3.02
Rot. Bonds5

About [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate

[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate (PubChem CID 6210875) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate
PubChem CID6210875
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COC(C)=O
InChIInChI=1S/C20H18N2O4S/c1-13(23)26-12-15-10-14(8-9-18(15)25-2)11-17-19(24)22(20(27)21-17)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,21,27)/b17-11+
InChIKeyXUFKWKJPQPRJRC-GZTJUZNOSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052
(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545893
(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19581052
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545713
(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545830
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758
(5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545817
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate?
The IUPAC name of [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate (CID 6210875) is [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate?
The canonical SMILES for [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate is COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1COC(C)=O.
What is the InChIKey of [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate?
The InChIKey is XUFKWKJPQPRJRC-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13(23)26-12-15-10-14(8-9-18(15)25-2)11-17-19(24)22(20(27)21-17)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,21,27)/b17-11+.
What are the key properties of [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate?
[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate has a molecular weight of 382.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate is sourced from PubChem (CID 6210875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).