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

C21H14ClNO4S2 — CID 50907906

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

2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 50907906) has the molecular formula C21H14ClNO4S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 50907906
• Molecular Formula: C21H14ClNO4S2
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.01
• IUPAC Name: 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C21H14ClNO4S2/c22-16-8-6-15(7-9-16)17(24)10-5-13-1-3-14(4-2-13)11-18-20(27)23(12-19(25)26)21(28)29-18/h1-11H,12H2,(H,25,26)/b10-5+,18-11+
• InChIKey: QFNISYYUYSTDKU-KKJJYVQDSA-N
• XLogP: 4.52
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 50907906) is 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)cc3)cc2)SC1=S.

What is the InChIKey of 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is QFNISYYUYSTDKU-KKJJYVQDSA-N. The full InChI is InChI=1S/C21H14ClNO4S2/c22-16-8-6-15(7-9-16)17(24)10-5-13-1-3-14(4-2-13)11-18-20(27)23(12-19(25)26)21(28)29-18/h1-11H,12H2,(H,25,26)/b10-5+,18-11+.

What are the key properties of 2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 443.93 g/mol, XLogP of 4.52, 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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 50907906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).