2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C21H17NO3S2 — CID 5342621

IUPAC2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCC(/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H17NO3S2/c1-14(12-15-8-4-2-5-9-15)13-17-19(23)22(21(26)27-17)18(20(24)25)16-10-6-3-7-11-16/h2-13,18H,1H3,(H,24,25)/b14-12+,17-13-
InChIKeyBPNJKEMCBOUUAM-PZAFVPBJSA-N
MW395.51 g/mol
LogP4.66
Rot. Bonds5

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

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 5342621) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID5342621
Molecular FormulaC21H17NO3S2
Molecular Weight395.51 g/mol
Exact Mass395.06
IUPAC Name2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCC(/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H17NO3S2/c1-14(12-15-8-4-2-5-9-15)13-17-19(23)22(21(26)27-17)18(20(24)25)16-10-6-3-7-11-16/h2-13,18H,1H3,(H,24,25)/b14-12+,17-13-
InChIKeyBPNJKEMCBOUUAM-PZAFVPBJSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 5342621) is 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CC(/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O)=C\c1ccccc1.
What is the InChIKey of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is BPNJKEMCBOUUAM-PZAFVPBJSA-N. The full InChI is InChI=1S/C21H17NO3S2/c1-14(12-15-8-4-2-5-9-15)13-17-19(23)22(21(26)27-17)18(20(24)25)16-10-6-3-7-11-16/h2-13,18H,1H3,(H,24,25)/b14-12+,17-13-.
What are the key properties of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 395.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 5342621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).