4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C22H16ClN2O4S2- — CID 2130942

About 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 2130942) has the molecular formula C22H16ClN2O4S2- and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 2130942
• Molecular Formula: C22H16ClN2O4S2-
• Molecular Weight: 471.97 g/mol
• Exact Mass: 471.02
• IUPAC Name: 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: O=C([O-])CCCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C22H17ClN2O4S2/c23-14-9-7-13(8-10-14)12-25-16-5-2-1-4-15(16)18(20(25)28)19-21(29)24(22(30)31-19)11-3-6-17(26)27/h1-2,4-5,7-10H,3,6,11-12H2,(H,26,27)/p-1/b19-18+
• InChIKey: PHEXWOGOEJUDMI-VHEBQXMUSA-M
• XLogP: 2.99
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.97
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 2130942) is 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is O=C([O-])CCCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S.

What is the InChIKey of 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is PHEXWOGOEJUDMI-VHEBQXMUSA-M. The full InChI is InChI=1S/C22H17ClN2O4S2/c23-14-9-7-13(8-10-14)12-25-16-5-2-1-4-15(16)18(20(25)28)19-21(29)24(22(30)31-19)11-3-6-17(26)27/h1-2,4-5,7-10H,3,6,11-12H2,(H,26,27)/p-1/b19-18+.

What are the key properties of 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 471.97 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 2130942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).