2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H20N2O3S2 — CID 59595237

IUPAC2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\C=C\c2ccc(N3CCCCC3)cc2)SC1=S
InChIInChI=1S/C19H20N2O3S2/c22-17(23)13-21-18(24)16(26-19(21)25)6-4-5-14-7-9-15(10-8-14)20-11-2-1-3-12-20/h4-10H,1-3,11-13H2,(H,22,23)/b5-4+,16-6+
InChIKeyHNOODCGKDKBPCL-TUQJRISCSA-N
MW388.51 g/mol
LogP3.52
Rot. Bonds5

About 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59595237) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID59595237
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\C=C\c2ccc(N3CCCCC3)cc2)SC1=S
InChIInChI=1S/C19H20N2O3S2/c22-17(23)13-21-18(24)16(26-19(21)25)6-4-5-14-7-9-15(10-8-14)20-11-2-1-3-12-20/h4-10H,1-3,11-13H2,(H,22,23)/b5-4+,16-6+
InChIKeyHNOODCGKDKBPCL-TUQJRISCSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
CID 4895708
(5Z)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531528
(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387947
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139939347
6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7912342
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629525
(5Z)-3-(2-phenylethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2186829
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59595237) is 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\C=C\c2ccc(N3CCCCC3)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is HNOODCGKDKBPCL-TUQJRISCSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c22-17(23)13-21-18(24)16(26-19(21)25)6-4-5-14-7-9-15(10-8-14)20-11-2-1-3-12-20/h4-10H,1-3,11-13H2,(H,22,23)/b5-4+,16-6+.
What are the key properties of 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59595237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).