3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate

C19H19N2O4S2- — CID 7657565

IUPAC3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate
SMILESCC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)NCCC(=O)[O-])C1=O
InChIInChI=1S/C19H20N2O4S2/c1-13(11-14-5-3-2-4-6-14)12-15-18(25)21(19(26)27-15)10-8-16(22)20-9-7-17(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)/p-1/b13-11+,15-12+
InChIKeyCFBBHFHUZYQYGK-CEHLPYKYSA-M
MW403.51 g/mol
LogP1.48
Rot. Bonds8

About 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate

3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate (PubChem CID 7657565) has the molecular formula C19H19N2O4S2- and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate.

Molecular Properties

Compound Name3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate
PubChem CID7657565
Molecular FormulaC19H19N2O4S2-
Molecular Weight403.51 g/mol
Exact Mass403.08
IUPAC Name3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate
SMILESCC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)NCCC(=O)[O-])C1=O
InChIInChI=1S/C19H20N2O4S2/c1-13(11-14-5-3-2-4-6-14)12-15-18(25)21(19(26)27-15)10-8-16(22)20-9-7-17(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)/p-1/b13-11+,15-12+
InChIKeyCFBBHFHUZYQYGK-CEHLPYKYSA-M
XLogP1.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
2-[3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6532074
11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid
CID 6388479
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630551
4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 5046218
2-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 3251638
N-benzyl-6-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631246
(2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 40851648
2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6996078
4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2770713
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate?
The IUPAC name of 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate (CID 7657565) is 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate.
What is the SMILES notation for 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate?
The canonical SMILES for 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate is CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)NCCC(=O)[O-])C1=O.
What is the InChIKey of 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate?
The InChIKey is CFBBHFHUZYQYGK-CEHLPYKYSA-M. The full InChI is InChI=1S/C19H20N2O4S2/c1-13(11-14-5-3-2-4-6-14)12-15-18(25)21(19(26)27-15)10-8-16(22)20-9-7-17(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)/p-1/b13-11+,15-12+.
What are the key properties of 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate?
3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate has a molecular weight of 403.51 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate is sourced from PubChem (CID 7657565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).