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

C21H13Cl2NO4S2 — CID 70688259

IUPAC2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S
InChIInChI=1S/C21H13Cl2NO4S2/c22-14-6-7-15(16(23)10-14)17(25)8-5-12-1-3-13(4-2-12)9-18-20(28)24(11-19(26)27)21(29)30-18/h1-10H,11H2,(H,26,27)/b8-5+,18-9-
InChIKeyUFEIMIBWCIJVAI-WCTLISOUSA-N
MW478.38 g/mol
LogP5.18
Rot. Bonds6

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

2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 70688259) has the molecular formula C21H13Cl2NO4S2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID70688259
Molecular FormulaC21H13Cl2NO4S2
Molecular Weight478.38 g/mol
Exact Mass476.97
IUPAC Name2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S
InChIInChI=1S/C21H13Cl2NO4S2/c22-14-6-7-15(16(23)10-14)17(25)8-5-12-1-3-13(4-2-12)9-18-20(28)24(11-19(26)27)21(29)30-18/h1-10H,11H2,(H,26,27)/b8-5+,18-9-
InChIKeyUFEIMIBWCIJVAI-WCTLISOUSA-N
XLogP5.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.18
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 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 70688259) is 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is UFEIMIBWCIJVAI-WCTLISOUSA-N. The full InChI is InChI=1S/C21H13Cl2NO4S2/c22-14-6-7-15(16(23)10-14)17(25)8-5-12-1-3-13(4-2-12)9-18-20(28)24(11-19(26)27)21(29)30-18/h1-10H,11H2,(H,26,27)/b8-5+,18-9-.
What are the key properties of 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 478.38 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 70688259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).