2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C20H15NO4S2 — CID 4762332

IUPAC2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(c2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C20H15NO4S2/c1-12(9-13-5-3-2-4-6-13)10-17-18(23)21(20(26)27-17)14-7-8-15(19(24)25)16(22)11-14/h2-11,22H,1H3,(H,24,25)
InChIKeyWJEOIZSCXHGOFO-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.44
Rot. Bonds4

About 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 4762332) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID4762332
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Name2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(c2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C20H15NO4S2/c1-12(9-13-5-3-2-4-6-13)10-17-18(23)21(20(26)27-17)14-7-8-15(19(24)25)16(22)11-14/h2-11,22H,1H3,(H,24,25)
InChIKeyWJEOIZSCXHGOFO-UHFFFAOYSA-N
XLogP4.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
2-hydroxy-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6531959
2-hydroxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206353
(5Z)-3-(4-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528444
(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6760066
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387533
2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18880414
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
3-[4-(diethylamino)phenyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3118785
4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4515222
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 4762332) is 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is CC(=Cc1ccccc1)C=C1SC(=S)N(c2ccc(C(=O)O)c(O)c2)C1=O.
What is the InChIKey of 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is WJEOIZSCXHGOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c1-12(9-13-5-3-2-4-6-13)10-17-18(23)21(20(26)27-17)14-7-8-15(19(24)25)16(22)11-14/h2-11,22H,1H3,(H,24,25).
What are the key properties of 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 4762332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).