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

C18H14Cl2N2O4S — CID 44513460

IUPAC2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S
InChIInChI=1S/C18H14Cl2N2O4S/c1-2-14(17(24)25)22-16(23)13(21-18(22)27)8-10-4-6-15(26-10)9-3-5-11(19)12(20)7-9/h3-8,14H,2H2,1H3,(H,21,27)(H,24,25)/b13-8-
InChIKeyXZAWBGZXRVLBTD-JYRVWZFOSA-N
MW425.29 g/mol
LogP4.17
Rot. Bonds5

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

2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid (PubChem CID 44513460) has the molecular formula C18H14Cl2N2O4S and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
PubChem CID44513460
Molecular FormulaC18H14Cl2N2O4S
Molecular Weight425.29 g/mol
Exact Mass424.01
IUPAC Name2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S
InChIInChI=1S/C18H14Cl2N2O4S/c1-2-14(17(24)25)22-16(23)13(21-18(22)27)8-10-4-6-15(26-10)9-3-5-11(19)12(20)7-9/h3-8,14H,2H2,1H3,(H,21,27)(H,24,25)/b13-8-
InChIKeyXZAWBGZXRVLBTD-JYRVWZFOSA-N
XLogP4.17
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 73335813
2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromo-3-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid;2-[(4E)-4-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
CID 162118079
2-[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 3427303
(5E)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2209676
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970215
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287907
2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3604096
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239950
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547046
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 4639444
ethyl 2-chloro-5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 6526336
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid?
The IUPAC name of 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid (CID 44513460) is 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid?
The canonical SMILES for 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid is CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S.
What is the InChIKey of 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid?
The InChIKey is XZAWBGZXRVLBTD-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S/c1-2-14(17(24)25)22-16(23)13(21-18(22)27)8-10-4-6-15(26-10)9-3-5-11(19)12(20)7-9/h3-8,14H,2H2,1H3,(H,21,27)(H,24,25)/b13-8-.
What are the key properties of 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid?
2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid has a molecular weight of 425.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid is sourced from PubChem (CID 44513460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).