3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C17H11Cl2NO4S2 — CID 1367267

IUPAC3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S
InChIInChI=1S/C17H11Cl2NO4S2/c18-9-1-3-11(12(19)7-9)13-4-2-10(24-13)8-14-16(23)20(17(25)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8-
InChIKeyLJULDSOBAASCOQ-ZSOIEALJSA-N
MW428.32 g/mol
LogP4.93
Rot. Bonds5

About 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1367267) has the molecular formula C17H11Cl2NO4S2 and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID1367267
Molecular FormulaC17H11Cl2NO4S2
Molecular Weight428.32 g/mol
Exact Mass426.95
IUPAC Name3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S
InChIInChI=1S/C17H11Cl2NO4S2/c18-9-1-3-11(12(19)7-9)13-4-2-10(24-13)8-14-16(23)20(17(25)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8-
InChIKeyLJULDSOBAASCOQ-ZSOIEALJSA-N
XLogP4.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1367267) is 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is LJULDSOBAASCOQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11Cl2NO4S2/c18-9-1-3-11(12(19)7-9)13-4-2-10(24-13)8-14-16(23)20(17(25)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8-.
What are the key properties of 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 428.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1367267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).