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

C17H10NO5S2- — CID 54705517

IUPAC2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESO=C(O)c1cc(N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)ccc1[O-]
InChIInChI=1S/C17H11NO5S2/c19-11-3-1-2-9(6-11)7-14-15(21)18(17(24)25-14)10-4-5-13(20)12(8-10)16(22)23/h1-8,19-20H,(H,22,23)/p-1/b14-7-
InChIKeyVCMWPBAOVYUENA-AUWJEWJLSA-M
MW372.40 g/mol
LogP2.57
Rot. Bonds3

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

2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (PubChem CID 54705517) has the molecular formula C17H10NO5S2- and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
PubChem CID54705517
Molecular FormulaC17H10NO5S2-
Molecular Weight372.40 g/mol
Exact Mass372.00
IUPAC Name2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESO=C(O)c1cc(N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)ccc1[O-]
InChIInChI=1S/C17H11NO5S2/c19-11-3-1-2-9(6-11)7-14-15(21)18(17(24)25-14)10-4-5-13(20)12(8-10)16(22)23/h1-8,19-20H,(H,22,23)/p-1/b14-7-
InChIKeyVCMWPBAOVYUENA-AUWJEWJLSA-M
XLogP2.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206353
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 122713846
2-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703854
(5Z)-3-(4-hydroxyphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360537
2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703834
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54704951
3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2788993
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
3-(3-chloro-4-fluorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4908704
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
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The IUPAC name of 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (CID 54705517) is 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The canonical SMILES for 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is O=C(O)c1cc(N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)ccc1[O-].
What is the InChIKey of 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The InChIKey is VCMWPBAOVYUENA-AUWJEWJLSA-M. The full InChI is InChI=1S/C17H11NO5S2/c19-11-3-1-2-9(6-11)7-14-15(21)18(17(24)25-14)10-4-5-13(20)12(8-10)16(22)23/h1-8,19-20H,(H,22,23)/p-1/b14-7-.
What are the key properties of 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate has a molecular weight of 372.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is sourced from PubChem (CID 54705517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).