methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate

C28H22BrN3O3S — CID 132584872

About methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate

methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate (PubChem CID 132584872) has the molecular formula C28H22BrN3O3S and a molecular weight of 560.47 g/mol. Its IUPAC name is methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate
• PubChem CID: 132584872
• Molecular Formula: C28H22BrN3O3S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.06
• IUPAC Name: methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate
• SMILES: COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(/C=C/c2cccc(C)c2)N1c1ccc(Br)cc1
• InChI: InChI=1S/C28H22BrN3O3S/c1-18-6-5-7-19(16-18)10-15-25-31(21-13-11-20(29)12-14-21)23(17-26(33)35-2)27(34)32(25)28-30-22-8-3-4-9-24(22)36-28/h3-17,25H,1-2H3/b15-10+,23-17+
• InChIKey: KZAMAXKYKSAHHY-GOTGCJRDSA-N
• XLogP: 6.32
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate (CID 132584872) is methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate is COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(/C=C/c2cccc(C)c2)N1c1ccc(Br)cc1.

What is the InChIKey of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?

The InChIKey is KZAMAXKYKSAHHY-GOTGCJRDSA-N. The full InChI is InChI=1S/C28H22BrN3O3S/c1-18-6-5-7-19(16-18)10-15-25-31(21-13-11-20(29)12-14-21)23(17-26(33)35-2)27(34)32(25)28-30-22-8-3-4-9-24(22)36-28/h3-17,25H,1-2H3/b15-10+,23-17+.

What are the key properties of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?

methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate has a molecular weight of 560.47 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 132584872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).