acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)

C242H190N18O32S12 — CID 163330615

About acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)

acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione) (PubChem CID 163330615) has the molecular formula C242H190N18O32S12 and a molecular weight of 4247.08 g/mol. Its IUPAC name is acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione).

Molecular Properties

• Compound Name: acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)
• PubChem CID: 163330615
• Molecular Formula: C242H190N18O32S12
• Molecular Weight: 4247.08 g/mol
• Exact Mass: 4243.04
• IUPAC Name: acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)
• SMILES: CC(=O)O.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/6C40H31N3O5S2.C2H4O2/c6*1-24-19-30-20-28(17-18-33(30)48-24)36(44)34-35(27-13-8-15-31(21-27)47-22-25-9-3-2-4-10-25)43(38(46)37(34)45)39-41-42-40(50-39)49-23-29-14-7-12-26-11-5-6-16-32(26)29;1-2(3)4/h6*2-18,20-21,24,35,44H,19,22-23H2,1H3;1H3,(H,3,4)/b6*36-34+
• InChIKey: WZRUVZAHRCUJRM-ONKSGMMJSA-N
• XLogP: 51.16
• TPSA: 648.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 55
• Rotatable Bonds: 54
• Heavy Atoms: 304
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4247.08
LogP ≤ 5	51.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)?

The IUPAC name of acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione) (CID 163330615) is acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione).

What is the SMILES notation for acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)?

The canonical SMILES for acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione) is CC(=O)O.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.

What is the InChIKey of acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)?

The InChIKey is WZRUVZAHRCUJRM-ONKSGMMJSA-N. The full InChI is InChI=1S/6C40H31N3O5S2.C2H4O2/c6*1-24-19-30-20-28(17-18-33(30)48-24)36(44)34-35(27-13-8-15-31(21-27)47-22-25-9-3-2-4-10-25)43(38(46)37(34)45)39-41-42-40(50-39)49-23-29-14-7-12-26-11-5-6-16-32(26)29;1-2(3)4/h6*2-18,20-21,24,35,44H,19,22-23H2,1H3;1H3,(H,3,4)/b6*36-34+;.

What are the key properties of acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione)?

acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione) has a molecular weight of 4247.08 g/mol, XLogP of 51.16, 54 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;hexakis((4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione) is sourced from PubChem (CID 163330615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).