2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C20H12N2O4S2 — CID 50739693

IUPAC2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3cccc4cccnc34)SC2=S)cc1O
InChIInChI=1S/C20H12N2O4S2/c23-15-10-13(6-7-14(15)19(25)26)22-18(24)16(28-20(22)27)9-12-4-1-3-11-5-2-8-21-17(11)12/h1-10,23H,(H,25,26)/b16-9-
InChIKeyGJFJNALVOLINAD-SXGWCWSVSA-N
MW408.46 g/mol
LogP4.04
Rot. Bonds3

About 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 50739693) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID50739693
Molecular FormulaC20H12N2O4S2
Molecular Weight408.46 g/mol
Exact Mass408.02
IUPAC Name2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3cccc4cccnc34)SC2=S)cc1O
InChIInChI=1S/C20H12N2O4S2/c23-15-10-13(6-7-14(15)19(25)26)22-18(24)16(28-20(22)27)9-12-4-1-3-11-5-2-8-21-17(11)12/h1-10,23H,(H,25,26)/b16-9-
InChIKeyGJFJNALVOLINAD-SXGWCWSVSA-N
XLogP4.04
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.04
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-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71965474
2-hydroxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206353
2-hydroxy-5-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431941
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4893950
2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18880414
3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2408325
2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4762332
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206773
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033
2-hydroxy-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6531959

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 50739693) is 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3cccc4cccnc34)SC2=S)cc1O.
What is the InChIKey of 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is GJFJNALVOLINAD-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c23-15-10-13(6-7-14(15)19(25)26)22-18(24)16(28-20(22)27)9-12-4-1-3-11-5-2-8-21-17(11)12/h1-10,23H,(H,25,26)/b16-9-.
What are the key properties of 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 50739693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).