acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)

C176H142F6N12O32S6 — CID 163330620

About acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)

acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione) (PubChem CID 163330620) has the molecular formula C176H142F6N12O32S6 and a molecular weight of 3243.51 g/mol. Its IUPAC name is acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione).

Molecular Properties

• Compound Name: acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)
• PubChem CID: 163330620
• Molecular Formula: C176H142F6N12O32S6
• Molecular Weight: 3243.51 g/mol
• Exact Mass: 3240.81
• IUPAC Name: acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)
• SMILES: CC(=O)O.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1
• InChI: InChI=1S/6C29H23FN2O5S.C2H4O2/c6*1-3-36-20-6-4-5-16(13-20)25-24(26(33)17-7-10-22-18(12-17)11-15(2)37-22)27(34)28(35)32(25)29-31-21-9-8-19(30)14-23(21)38-29;1-2(3)4/h6*4-10,12-15,25,33H,3,11H2,1-2H3;1H3,(H,3,4)/b6*26-24+
• InChIKey: HXHNCUOQEITILS-XVWZTEAYSA-N
• XLogP: 34.79
• TPSA: 571.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3243.51
LogP ≤ 5	34.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)?

The IUPAC name of acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione) (CID 163330620) is acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione).

What is the SMILES notation for acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)?

The canonical SMILES for acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione) is CC(=O)O.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.

What is the InChIKey of acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)?

The InChIKey is HXHNCUOQEITILS-XVWZTEAYSA-N. The full InChI is InChI=1S/6C29H23FN2O5S.C2H4O2/c6*1-3-36-20-6-4-5-16(13-20)25-24(26(33)17-7-10-22-18(12-17)11-15(2)37-22)27(34)28(35)32(25)29-31-21-9-8-19(30)14-23(21)38-29;1-2(3)4/h6*4-10,12-15,25,33H,3,11H2,1-2H3;1H3,(H,3,4)/b6*26-24+;.

What are the key properties of acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione)?

acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione) has a molecular weight of 3243.51 g/mol, XLogP of 34.79, 30 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;hexakis((4E)-5-(3-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione) is sourced from PubChem (CID 163330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).