2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate

C19H14NO4S2- — CID 54704951

IUPAC2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESCCc1ccc(/C=C2\SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C19H15NO4S2/c1-2-11-3-5-12(6-4-11)9-16-17(22)20(19(25)26-16)13-7-8-15(21)14(10-13)18(23)24/h3-10,21H,2H2,1H3,(H,23,24)/p-1/b16-9-
InChIKeyFQGHMEIEORSYAX-SXGWCWSVSA-M
MW384.46 g/mol
LogP3.43
Rot. Bonds4

About 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate

2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (PubChem CID 54704951) has the molecular formula C19H14NO4S2- and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
PubChem CID54704951
Molecular FormulaC19H14NO4S2-
Molecular Weight384.46 g/mol
Exact Mass384.04
IUPAC Name2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESCCc1ccc(/C=C2\SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C19H15NO4S2/c1-2-11-3-5-12(6-4-11)9-16-17(22)20(19(25)26-16)13-7-8-15(21)14(10-13)18(23)24/h3-10,21H,2H2,1H3,(H,23,24)/p-1/b16-9-
InChIKeyFQGHMEIEORSYAX-SXGWCWSVSA-M
XLogP3.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.43
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

2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703854
2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703834
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081323
2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54705517
3-(4-ethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514337
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54686952
2-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410405
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 82030967
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The IUPAC name of 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (CID 54704951) is 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The canonical SMILES for 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is CCc1ccc(/C=C2\SC(=S)N(c3ccc([O-])c(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The InChIKey is FQGHMEIEORSYAX-SXGWCWSVSA-M. The full InChI is InChI=1S/C19H15NO4S2/c1-2-11-3-5-12(6-4-11)9-16-17(22)20(19(25)26-16)13-7-8-15(21)14(10-13)18(23)24/h3-10,21H,2H2,1H3,(H,23,24)/p-1/b16-9-.
What are the key properties of 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate has a molecular weight of 384.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is sourced from PubChem (CID 54704951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).