acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C32H36FN3O7S2 — CID 75086704

About acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 75086704) has the molecular formula C32H36FN3O7S2 and a molecular weight of 657.79 g/mol. Its IUPAC name is acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 75086704
• Molecular Formula: C32H36FN3O7S2
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.20
• IUPAC Name: acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CC(=O)O.O=C(O)CCCCCCCCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C30H32FN3O5S2.C2H4O2/c31-20-14-16-21(17-15-20)32-24(35)19-34-23-12-9-8-11-22(23)26(28(34)38)27-29(39)33(30(40)41-27)18-10-6-4-2-1-3-5-7-13-25(36)37;1-2(3)4/h8-9,11-12,14-17H,1-7,10,13,18-19H2,(H,32,35)(H,36,37);1H3,(H,3,4)
• InChIKey: XCTQBHJJXZSHMP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 75086704) is acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CC(=O)O.O=C(O)CCCCCCCCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S.

What is the InChIKey of acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is XCTQBHJJXZSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5S2.C2H4O2/c31-20-14-16-21(17-15-20)32-24(35)19-34-23-12-9-8-11-22(23)26(28(34)38)27-29(39)33(30(40)41-27)18-10-6-4-2-1-3-5-7-13-25(36)37;1-2(3)4/h8-9,11-12,14-17H,1-7,10,13,18-19H2,(H,32,35)(H,36,37);1H3,(H,3,4).

What are the key properties of acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 657.79 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 75086704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).