acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C24H21ClN2O6S2 — CID 45047430

About acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 45047430) has the molecular formula C24H21ClN2O6S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 45047430
• Molecular Formula: C24H21ClN2O6S2
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.05
• IUPAC Name: acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CC(=O)O.O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C22H17ClN2O4S2.C2H4O2/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;1-2(3)4/h1-2,4-5,7-10H,3,6,11-12H2,(H,26,27);1H3,(H,3,4)/b19-18-
• InChIKey: IDWLOIZGLJTPDS-TVWXOORISA-N
• XLogP: 4.41
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
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 acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 45047430) is acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

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

What is the InChIKey of acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is IDWLOIZGLJTPDS-TVWXOORISA-N. The full InChI is InChI=1S/C22H17ClN2O4S2.C2H4O2/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;1-2(3)4/h1-2,4-5,7-10H,3,6,11-12H2,(H,26,27);1H3,(H,3,4)/b19-18-;.

What are the key properties of acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 533.03 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 45047430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).