acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

C137H134N10O37S5 — CID 163330206

About acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)

acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (PubChem CID 163330206) has the molecular formula C137H134N10O37S5 and a molecular weight of 2672.95 g/mol. Its IUPAC name is acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

Molecular Properties

• Compound Name: acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• PubChem CID: 163330206
• Molecular Formula: C137H134N10O37S5
• Molecular Weight: 2672.95 g/mol
• Exact Mass: 2670.75
• IUPAC Name: acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
• SMILES: CC(=O)O.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1
• InChI: InChI=1S/5C27H26N2O7S.C2H4O2/c5*1-6-36-19-10-8-7-9-17(19)21-20(22(30)16-11-12-18(34-4)14(2)13-16)23(31)25(32)29(21)27-28-15(3)24(37-27)26(33)35-5;1-2(3)4/h5*7-13,21,30H,6H2,1-5H3;1H3,(H,3,4)/b5*22-20+
• InChIKey: VFFMRQREOHJRBR-WPMHAVMRSA-N
• XLogP: 22.99
• TPSA: 613.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 35
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2672.95
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The IUPAC name of acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) (CID 163330206) is acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate).

What is the SMILES notation for acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The canonical SMILES for acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is CC(=O)O.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.CCOc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1c1nc(C)c(C(=O)OC)s1.

What is the InChIKey of acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

The InChIKey is VFFMRQREOHJRBR-WPMHAVMRSA-N. The full InChI is InChI=1S/5C27H26N2O7S.C2H4O2/c5*1-6-36-19-10-8-7-9-17(19)21-20(22(30)16-11-12-18(34-4)14(2)13-16)23(31)25(32)29(21)27-28-15(3)24(37-27)26(33)35-5;1-2(3)4/h5*7-13,21,30H,6H2,1-5H3;1H3,(H,3,4)/b5*22-20+;.

What are the key properties of acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)?

acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) has a molecular weight of 2672.95 g/mol, XLogP of 22.99, 35 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;pentakis(methyl 2-[(3E)-2-(2-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate) is sourced from PubChem (CID 163330206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).