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

C17H12Cl2N2O4S — CID 126219884

IUPACmethyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=S
InChIInChI=1S/C17H12Cl2N2O4S/c1-24-14(22)8-21-16(23)12(20-17(21)26)7-9-5-6-13(25-9)10-3-2-4-11(18)15(10)19/h2-7H,8H2,1H3,(H,20,26)/b12-7-
InChIKeySPEWQSCPGYEKCN-GHXNOFRVSA-N
MW411.27 g/mol
LogP3.48
Rot. Bonds4

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

methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126219884) has the molecular formula C17H12Cl2N2O4S and a molecular weight of 411.27 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126219884
Molecular FormulaC17H12Cl2N2O4S
Molecular Weight411.27 g/mol
Exact Mass409.99
IUPAC Namemethyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=S
InChIInChI=1S/C17H12Cl2N2O4S/c1-24-14(22)8-21-16(23)12(20-17(21)26)7-9-5-6-13(25-9)10-3-2-4-11(18)15(10)19/h2-7H,8H2,1H3,(H,20,26)/b12-7-
InChIKeySPEWQSCPGYEKCN-GHXNOFRVSA-N
XLogP3.48
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.48
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

(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 5425009
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 950101
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180986
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2248572
2-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3099532
methyl 2-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126216614
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547271
methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 126249651
2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126275733
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547046
6-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3444181
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114703

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126219884) is methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=S.
What is the InChIKey of methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is SPEWQSCPGYEKCN-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4S/c1-24-14(22)8-21-16(23)12(20-17(21)26)7-9-5-6-13(25-9)10-3-2-4-11(18)15(10)19/h2-7H,8H2,1H3,(H,20,26)/b12-7-.
What are the key properties of methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 411.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126219884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).