acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

C102H80N12O38S4 — CID 163330482

About acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (PubChem CID 163330482) has the molecular formula C102H80N12O38S4 and a molecular weight of 2210.08 g/mol. Its IUPAC name is acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

Molecular Properties

• Compound Name: acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• PubChem CID: 163330482
• Molecular Formula: C102H80N12O38S4
• Molecular Weight: 2210.08 g/mol
• Exact Mass: 2208.36
• IUPAC Name: acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• SMILES: CC(=O)O.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/4C25H19N3O9S.C2H4O2/c4*1-12-22(24(32)35-2)38-25(26-12)27-19(13-4-3-5-15(10-13)28(33)34)18(21(30)23(27)31)20(29)14-6-7-16-17(11-14)37-9-8-36-16;1-2(3)4/h4*3-7,10-11,19,29H,8-9H2,1-2H3;1H3,(H,3,4)/b4*20-18+
• InChIKey: PZWJQLYCKOYPIH-NFDUCLOTSA-N
• XLogP: 14.27
• TPSA: 670.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.08
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The IUPAC name of acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (CID 163330482) is acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

What is the SMILES notation for acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The canonical SMILES for acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is CC(=O)O.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2cccc([N+](=O)[O-])c2)nc1C.

What is the InChIKey of acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The InChIKey is PZWJQLYCKOYPIH-NFDUCLOTSA-N. The full InChI is InChI=1S/4C25H19N3O9S.C2H4O2/c4*1-12-22(24(32)35-2)38-25(26-12)27-19(13-4-3-5-15(10-13)28(33)34)18(21(30)23(27)31)20(29)14-6-7-16-17(11-14)37-9-8-36-16;1-2(3)4/h4*3-7,10-11,19,29H,8-9H2,1-2H3;1H3,(H,3,4)/b4*20-18+;.

What are the key properties of acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) has a molecular weight of 2210.08 g/mol, XLogP of 14.27, 20 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tetrakis(methyl 2-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is sourced from PubChem (CID 163330482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).