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

C22H18N2O4S2 — CID 4760445

IUPAC4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C22H18N2O4S2/c1-14(11-15-5-3-2-4-6-15)12-18-20(26)24(22(29)30-18)13-19(25)23-17-9-7-16(8-10-17)21(27)28/h2-12H,13H2,1H3,(H,23,25)(H,27,28)
InChIKeyHCWAVBMGVSAADG-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.17
Rot. Bonds6

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

4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 4760445) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID4760445
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C22H18N2O4S2/c1-14(11-15-5-3-2-4-6-15)12-18-20(26)24(22(29)30-18)13-19(25)23-17-9-7-16(8-10-17)21(27)28/h2-12H,13H2,1H3,(H,23,25)(H,27,28)
InChIKeyHCWAVBMGVSAADG-UHFFFAOYSA-N
XLogP4.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.17
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

4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2770713
N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4760431
2-(dimethylamino)ethyl 4-[[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 6531736
N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2067146
4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 5046218
N-tert-butyl-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531799
N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 3599149
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 2286887
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide
CID 6531637
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1397228
ethyl 4-[3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 6509505

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 4760445) is 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is HCWAVBMGVSAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-14(11-15-5-3-2-4-6-15)12-18-20(26)24(22(29)30-18)13-19(25)23-17-9-7-16(8-10-17)21(27)28/h2-12H,13H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4760445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).