ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide

C27H22BrN3O4S — CID 90484860

About ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide

ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide (PubChem CID 90484860) has the molecular formula C27H22BrN3O4S and a molecular weight of 564.46 g/mol. Its IUPAC name is ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide
• PubChem CID: 90484860
• Molecular Formula: C27H22BrN3O4S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 563.05
• IUPAC Name: ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide
• SMILES: Br.CCOC(=O)Cn1c(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs/c1=N\c1ccccc1
• InChI: InChI=1S/C27H21N3O4S.BrH/c1-2-34-24(31)16-29-23(17-35-27(29)28-19-10-4-3-5-11-19)18-9-8-12-20(15-18)30-25(32)21-13-6-7-14-22(21)26(30)33;/h3-15,17H,2,16H2,1H3;1H/b28-27-
• InChIKey: WFHGCKPJUWLKJS-LXCLTORNSA-N
• XLogP: 5.39
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide?

The IUPAC name of ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide (CID 90484860) is ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide.

What is the SMILES notation for ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide?

The canonical SMILES for ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide is Br.CCOC(=O)Cn1c(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs/c1=N\c1ccccc1.

What is the InChIKey of ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide?

The InChIKey is WFHGCKPJUWLKJS-LXCLTORNSA-N. The full InChI is InChI=1S/C27H21N3O4S.BrH/c1-2-34-24(31)16-29-23(17-35-27(29)28-19-10-4-3-5-11-19)18-9-8-12-20(15-18)30-25(32)21-13-6-7-14-22(21)26(30)33;/h3-15,17H,2,16H2,1H3;1H/b28-27-;.

What are the key properties of ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide?

ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide has a molecular weight of 564.46 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylimino-1,3-thiazol-3-yl]acetate;hydrobromide is sourced from PubChem (CID 90484860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).