methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C28H21ClN2O6S — CID 5229438

About methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 5229438) has the molecular formula C28H21ClN2O6S and a molecular weight of 549.00 g/mol. Its IUPAC name is methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 5229438
• Molecular Formula: C28H21ClN2O6S
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.08
• IUPAC Name: methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(C(=O)OC)cc2)c1
• InChI: InChI=1S/C28H21ClN2O6S/c1-3-37-19-6-4-5-17(13-19)24(32)22-23(15-7-9-16(10-8-15)27(35)36-2)31(26(34)25(22)33)28-30-20-12-11-18(29)14-21(20)38-28/h4-14,23,32H,3H2,1-2H3
• InChIKey: PSRUUFZFDFGJPQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 5229438) is methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(C(=O)OC)cc2)c1.

What is the InChIKey of methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is PSRUUFZFDFGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O6S/c1-3-37-19-6-4-5-17(13-19)24(32)22-23(15-7-9-16(10-8-15)27(35)36-2)31(26(34)25(22)33)28-30-20-12-11-18(29)14-21(20)38-28/h4-14,23,32H,3H2,1-2H3.

What are the key properties of methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 549.00 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 5229438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).