4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C21H12N2O6S2 — CID 2859830

IUPAC4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1
InChIInChI=1S/C21H12N2O6S2/c24-19-18(31-21(30)22(19)14-5-7-15(8-6-14)23(27)28)11-16-9-10-17(29-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)
InChIKeyGACQCEMDDWKFKH-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.96
Rot. Bonds5

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

4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2859830) has the molecular formula C21H12N2O6S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID2859830
Molecular FormulaC21H12N2O6S2
Molecular Weight452.47 g/mol
Exact Mass452.01
IUPAC Name4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1
InChIInChI=1S/C21H12N2O6S2/c24-19-18(31-21(30)22(19)14-5-7-15(8-6-14)23(27)28)11-16-9-10-17(29-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)
InChIKeyGACQCEMDDWKFKH-UHFFFAOYSA-N
XLogP4.96
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872849
methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872206
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
2-chloro-4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126347990
3-(4-ethylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514752
(5E)-3-(4-acetylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136452
3-(3-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5228403
(5E)-3-tert-butyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136460
(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6070311
N-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3554136
potassium 3-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 171145396
4-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4760589

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 2859830) is 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is GACQCEMDDWKFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O6S2/c24-19-18(31-21(30)22(19)14-5-7-15(8-6-14)23(27)28)11-16-9-10-17(29-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26).
What are the key properties of 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 452.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2859830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).