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

C20H16N2O6S2 — CID 16629811

IUPAC4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16N2O6S2/c23-14-6-3-12(15(24)10-14)9-16-18(26)22(20(29)30-16)8-7-17(25)21-13-4-1-11(2-5-13)19(27)28/h1-6,9-10,23-24H,7-8H2,(H,21,25)(H,27,28)/b16-9-
InChIKeyBBMHTKYUEJSRPZ-SXGWCWSVSA-N
MW444.49 g/mol
LogP3.03
Rot. Bonds6

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

4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 16629811) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID16629811
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16N2O6S2/c23-14-6-3-12(15(24)10-14)9-16-18(26)22(20(29)30-16)8-7-17(25)21-13-4-1-11(2-5-13)19(27)28/h1-6,9-10,23-24H,7-8H2,(H,21,25)(H,27,28)/b16-9-
InChIKeyBBMHTKYUEJSRPZ-SXGWCWSVSA-N
XLogP3.03
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.03
H-Bond Donors ≤ 54
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630316
6-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630671
3-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629542
3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16629578
4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 16630966
4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16629814
4-[[2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629266
4-[4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 16630358
4-[[2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629247
4-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1416933
3-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629538
N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 118706082

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 16629811) is 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is BBMHTKYUEJSRPZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c23-14-6-3-12(15(24)10-14)9-16-18(26)22(20(29)30-16)8-7-17(25)21-13-4-1-11(2-5-13)19(27)28/h1-6,9-10,23-24H,7-8H2,(H,21,25)(H,27,28)/b16-9-.
What are the key properties of 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 16629811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).