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

C16H9Cl2NO5S — CID 6539650

IUPAC2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
InChIInChI=1S/C16H9Cl2NO5S/c17-10-3-1-8(5-11(10)18)12-4-2-9(24-12)6-13-15(22)19(7-14(20)21)16(23)25-13/h1-6H,7H2,(H,20,21)/b13-6-
InChIKeyIXQWMNJWCMXQFE-MLPAPPSSSA-N
MW398.22 g/mol
LogP4.37
Rot. Bonds4

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

2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539650) has the molecular formula C16H9Cl2NO5S and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6539650
Molecular FormulaC16H9Cl2NO5S
Molecular Weight398.22 g/mol
Exact Mass396.96
IUPAC Name2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
InChIInChI=1S/C16H9Cl2NO5S/c17-10-3-1-8(5-11(10)18)12-4-2-9(24-12)6-13-15(22)19(7-14(20)21)16(23)25-13/h1-6H,7H2,(H,20,21)/b13-6-
InChIKeyIXQWMNJWCMXQFE-MLPAPPSSSA-N
XLogP4.37
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.37
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

Claficapavir
CID 1286537
(5-{[5-(3,4-Dichlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 1713267
(E)-3-(5((5-(4-Chlorophenyl)furan-2-YL)methylene)-4-oxo-2-thioxothiazolidin-3-YL)propanoic acid
CID 1286536
{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1204544
{5-[5-(3-Chloro-4-methoxy-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1730599
2-((5Z)-5-((5-(2-chloro-5-(trifluoromethyl)phenyl)furan-2-yl)methylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 5827835
2-chloro-4-(5-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2276735
2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6539642
(5-{[5-(3-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 1205057
3-(5-{[5-(2-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 1205717
3-[(5Z)-5-{[5-(2,4-Dichlorophenyl)furan-2-YL]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-YL]propanoic acid
CID 1367267
3-[(5Z)-5-{[5-(3-Chlorophenyl)furan-2-YL]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-YL]propanoic acid
CID 1368457

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 6539650) is 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O.
What is the InChIKey of 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is IXQWMNJWCMXQFE-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H9Cl2NO5S/c17-10-3-1-8(5-11(10)18)12-4-2-9(24-12)6-13-15(22)19(7-14(20)21)16(23)25-13/h1-6H,7H2,(H,20,21)/b13-6-.
What are the key properties of 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 398.22 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).