methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C29H24N2O5S — CID 40977893

About methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 40977893) has the molecular formula C29H24N2O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 40977893
• Molecular Formula: C29H24N2O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C29H24N2O5S/c1-15-5-7-19(8-6-15)25(32)22-24(18-9-11-20(12-10-18)28(35)36-4)31(27(34)26(22)33)29-30-23-17(3)13-16(2)14-21(23)37-29/h5-14,24,32H,1-4H3/t24-/m1/s1
• InChIKey: MMZGIJOLZNTJPU-XMMPIXPASA-N
• XLogP: 5.63
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 40977893) is methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

What is the InChIKey of methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is MMZGIJOLZNTJPU-XMMPIXPASA-N. The full InChI is InChI=1S/C29H24N2O5S/c1-15-5-7-19(8-6-15)25(32)22-24(18-9-11-20(12-10-18)28(35)36-4)31(27(34)26(22)33)29-30-23-17(3)13-16(2)14-21(23)37-29/h5-14,24,32H,1-4H3/t24-/m1/s1.

What are the key properties of methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 512.59 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 40977893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).