methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C18H15N3O6S — CID 126216614

IUPACmethyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)N(C)C1=S
InChIInChI=1S/C18H15N3O6S/c1-19-14(17(23)20(18(19)28)10-16(22)26-2)9-11-7-8-15(27-11)12-5-3-4-6-13(12)21(24)25/h3-9H,10H2,1-2H3/b14-9-
InChIKeyJNVROKJYFPEEDW-ZROIWOOFSA-N
MW401.40 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126216614) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126216614
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Namemethyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)N(C)C1=S
InChIInChI=1S/C18H15N3O6S/c1-19-14(17(23)20(18(19)28)10-16(22)26-2)9-11-7-8-15(27-11)12-5-3-4-6-13(12)21(24)25/h3-9H,10H2,1-2H3/b14-9-
InChIKeyJNVROKJYFPEEDW-ZROIWOOFSA-N
XLogP2.43
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 126223148
3-(2-methoxyethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874969
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
N-(4-methoxyphenyl)-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165625
methyl 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841206
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683
methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126219884
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126243794
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126243676
methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208319
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230000
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5452661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126216614) is methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)N(C)C1=S.
What is the InChIKey of methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is JNVROKJYFPEEDW-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-19-14(17(23)20(18(19)28)10-16(22)26-2)9-11-7-8-15(27-11)12-5-3-4-6-13(12)21(24)25/h3-9H,10H2,1-2H3/b14-9-.
What are the key properties of methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 401.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126216614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).