methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C20H17ClFN3O4S — CID 3732105

IUPACmethyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-6-4-13(22)5-7-14)19(28)25(20(24)30)15-8-2-12(21)3-9-15/h2-9,16H,10-11H2,1H3,(H,23,26)
InChIKeyJTMTYCLRTRCGOP-UHFFFAOYSA-N
MW449.89 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 3732105) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID3732105
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-6-4-13(22)5-7-14)19(28)25(20(24)30)15-8-2-12(21)3-9-15/h2-9,16H,10-11H2,1H3,(H,23,26)
InChIKeyJTMTYCLRTRCGOP-UHFFFAOYSA-N
XLogP2.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 3732105) is methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is JTMTYCLRTRCGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-6-4-13(22)5-7-14)19(28)25(20(24)30)15-8-2-12(21)3-9-15/h2-9,16H,10-11H2,1H3,(H,23,26).
What are the key properties of methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 449.89 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 3732105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).