(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C28H19Cl2NO4S2 — CID 70697466

IUPAC(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H19Cl2NO4S2/c29-20-11-12-21(22(30)16-20)24(32)13-10-17-6-8-19(9-7-17)15-25-26(33)31(28(36)37-25)23(27(34)35)14-18-4-2-1-3-5-18/h1-13,15-16,23H,14H2,(H,34,35)/b13-10+,25-15-/t23-/m0/s1
InChIKeyZFOLCLIUGFOWBF-ZABXEITMSA-N
MW568.50 g/mol
LogP6.79
Rot. Bonds8

About (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 70697466) has the molecular formula C28H19Cl2NO4S2 and a molecular weight of 568.50 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID70697466
Molecular FormulaC28H19Cl2NO4S2
Molecular Weight568.50 g/mol
Exact Mass567.01
IUPAC Name(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H19Cl2NO4S2/c29-20-11-12-21(22(30)16-20)24(32)13-10-17-6-8-19(9-7-17)15-25-26(33)31(28(36)37-25)23(27(34)35)14-18-4-2-1-3-5-18/h1-13,15-16,23H,14H2,(H,34,35)/b13-10+,25-15-/t23-/m0/s1
InChIKeyZFOLCLIUGFOWBF-ZABXEITMSA-N
XLogP6.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 56.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 70697466) is (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is ZFOLCLIUGFOWBF-ZABXEITMSA-N. The full InChI is InChI=1S/C28H19Cl2NO4S2/c29-20-11-12-21(22(30)16-20)24(32)13-10-17-6-8-19(9-7-17)15-25-26(33)31(28(36)37-25)23(27(34)35)14-18-4-2-1-3-5-18/h1-13,15-16,23H,14H2,(H,34,35)/b13-10+,25-15-/t23-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 568.50 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70697466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).