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

C21H14BrNO4S2 — CID 50907908

IUPAC2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-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)c3ccccc3Br)cc2)SC1=S
InChIInChI=1S/C21H14BrNO4S2/c22-16-4-2-1-3-15(16)17(24)10-9-13-5-7-14(8-6-13)11-18-20(27)23(12-19(25)26)21(28)29-18/h1-11H,12H2,(H,25,26)/b10-9+,18-11+
InChIKeyJCRJAUNBNLIZDI-XLRUTSMRSA-N
MW488.38 g/mol
LogP4.63
Rot. Bonds6

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

2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 50907908) has the molecular formula C21H14BrNO4S2 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID50907908
Molecular FormulaC21H14BrNO4S2
Molecular Weight488.38 g/mol
Exact Mass486.95
IUPAC Name2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-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)c3ccccc3Br)cc2)SC1=S
InChIInChI=1S/C21H14BrNO4S2/c22-16-4-2-1-3-15(16)17(24)10-9-13-5-7-14(8-6-13)11-18-20(27)23(12-19(25)26)21(28)29-18/h1-11H,12H2,(H,25,26)/b10-9+,18-11+
InChIKeyJCRJAUNBNLIZDI-XLRUTSMRSA-N
XLogP4.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.63
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-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 50907908) is 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-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)c3ccccc3Br)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JCRJAUNBNLIZDI-XLRUTSMRSA-N. The full InChI is InChI=1S/C21H14BrNO4S2/c22-16-4-2-1-3-15(16)17(24)10-9-13-5-7-14(8-6-13)11-18-20(27)23(12-19(25)26)21(28)29-18/h1-11H,12H2,(H,25,26)/b10-9+,18-11+.
What are the key properties of 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 488.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 50907908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).