4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C21H13FN2O5S2 — CID 16632508

IUPAC4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)C2=O)cc1
InChIInChI=1S/C21H13FN2O5S2/c22-13-5-1-11(2-6-13)9-16-19(27)24(21(30)31-16)15-10-17(25)23(18(15)26)14-7-3-12(4-8-14)20(28)29/h1-9,15H,10H2,(H,28,29)/b16-9-
InChIKeyCZHJMOYBNJCFEJ-SXGWCWSVSA-N
MW456.48 g/mol
LogP3.06
Rot. Bonds4

About 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 16632508) has the molecular formula C21H13FN2O5S2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID16632508
Molecular FormulaC21H13FN2O5S2
Molecular Weight456.48 g/mol
Exact Mass456.02
IUPAC Name4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)C2=O)cc1
InChIInChI=1S/C21H13FN2O5S2/c22-13-5-1-11(2-6-13)9-16-19(27)24(21(30)31-16)15-10-17(25)23(18(15)26)14-7-3-12(4-8-14)20(28)29/h1-9,15H,10H2,(H,28,29)/b16-9-
InChIKeyCZHJMOYBNJCFEJ-SXGWCWSVSA-N
XLogP3.06
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
CID 5293532
4-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]benzoic acid
CID 6177939
ethyl 4-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5293534
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate
CID 2139008
ethyl 4-[3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 16632566
ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98145217
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528304
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475
ethyl 4-[3-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 16632583
ethyl 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713911
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409478

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 16632508) is 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)C2=O)cc1.
What is the InChIKey of 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is CZHJMOYBNJCFEJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H13FN2O5S2/c22-13-5-1-11(2-6-13)9-16-19(27)24(21(30)31-16)15-10-17(25)23(18(15)26)14-7-3-12(4-8-14)20(28)29/h1-9,15H,10H2,(H,28,29)/b16-9-.
What are the key properties of 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 456.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 16632508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).