4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C19H11NO4S2 — CID 178169341

IUPAC4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc34)SC2=S)cc1
InChIInChI=1S/C19H11NO4S2/c21-17-16(9-12-10-24-15-4-2-1-3-14(12)15)26-19(25)20(17)13-7-5-11(6-8-13)18(22)23/h1-10H,(H,22,23)/b16-9-
InChIKeyQUNXANSLTJGPCS-SXGWCWSVSA-N
MW381.43 g/mol
LogP4.54
Rot. Bonds3

About 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 178169341) has the molecular formula C19H11NO4S2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID178169341
Molecular FormulaC19H11NO4S2
Molecular Weight381.43 g/mol
Exact Mass381.01
IUPAC Name4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc34)SC2=S)cc1
InChIInChI=1S/C19H11NO4S2/c21-17-16(9-12-10-24-15-4-2-1-3-14(12)15)26-19(25)20(17)13-7-5-11(6-8-13)18(22)23/h1-10H,(H,22,23)/b16-9-
InChIKeyQUNXANSLTJGPCS-SXGWCWSVSA-N
XLogP4.54
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761901
(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126376856
4-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 9353406
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid
CID 1206076
(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391853
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773100
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
4-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4760589
4-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081193
3-[(E)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54725420
3-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54704932

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 178169341) is 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc34)SC2=S)cc1.
What is the InChIKey of 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is QUNXANSLTJGPCS-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H11NO4S2/c21-17-16(9-12-10-24-15-4-2-1-3-14(12)15)26-19(25)20(17)13-7-5-11(6-8-13)18(22)23/h1-10H,(H,22,23)/b16-9-.
What are the key properties of 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 178169341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).