2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C23H14N2O8S — CID 126370643

IUPAC2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14N2O8S/c26-18(13-5-7-14(8-6-13)25(31)32)12-24-21(27)20(34-23(24)30)11-15-9-10-19(33-15)16-3-1-2-4-17(16)22(28)29/h1-11H,12H2,(H,28,29)/b20-11-
InChIKeyZUPNAQHNHGHHDA-JAIQZWGSSA-N
MW478.44 g/mol
LogP4.47
Rot. Bonds7

About 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126370643) has the molecular formula C23H14N2O8S and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126370643
Molecular FormulaC23H14N2O8S
Molecular Weight478.44 g/mol
Exact Mass478.05
IUPAC Name2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H14N2O8S/c26-18(13-5-7-14(8-6-13)25(31)32)12-24-21(27)20(34-23(24)30)11-15-9-10-19(33-15)16-3-1-2-4-17(16)22(28)29/h1-11H,12H2,(H,28,29)/b20-11-
InChIKeyZUPNAQHNHGHHDA-JAIQZWGSSA-N
XLogP4.47
TPSA148.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126229601
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126346739
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
2-[5-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126214889
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279983
2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126379045
(5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124641777
2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126358055
2-[5-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126223651
2-[5-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126209817
2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126355382

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126370643) is 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is ZUPNAQHNHGHHDA-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H14N2O8S/c26-18(13-5-7-14(8-6-13)25(31)32)12-24-21(27)20(34-23(24)30)11-15-9-10-19(33-15)16-3-1-2-4-17(16)22(28)29/h1-11H,12H2,(H,28,29)/b20-11-.
What are the key properties of 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 478.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126370643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).