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

C17H11Cl2NO5S — CID 11246917

IUPAC3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
InChIInChI=1S/C17H11Cl2NO5S/c18-11-3-1-9(7-12(11)19)13-4-2-10(25-13)8-14-16(23)20(17(24)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8-
InChIKeyNGUHWNDPQCIFAG-ZSOIEALJSA-N
MW412.25 g/mol
LogP4.76
Rot. Bonds5

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

3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 11246917) has the molecular formula C17H11Cl2NO5S and a molecular weight of 412.25 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID11246917
Molecular FormulaC17H11Cl2NO5S
Molecular Weight412.25 g/mol
Exact Mass410.97
IUPAC Name3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
InChIInChI=1S/C17H11Cl2NO5S/c18-11-3-1-9(7-12(11)19)13-4-2-10(25-13)8-14-16(23)20(17(24)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8-
InChIKeyNGUHWNDPQCIFAG-ZSOIEALJSA-N
XLogP4.76
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2177669
(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126130954
methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4045144
3-[(5Z)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6196013
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
4-[(5E)-5-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 58642847
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
CID 58642490
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188181
2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2272684
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18809409
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 11246917) is 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O.
What is the InChIKey of 3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is NGUHWNDPQCIFAG-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11Cl2NO5S/c18-11-3-1-9(7-12(11)19)13-4-2-10(25-13)8-14-16(23)20(17(24)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-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 412.25 g/mol, XLogP of 4.76, 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-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 11246917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).