4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide

C26H22BrClN2OS2 — CID 17389216

About 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide

4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 17389216) has the molecular formula C26H22BrClN2OS2 and a molecular weight of 557.97 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

• Compound Name: 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide
• PubChem CID: 17389216
• Molecular Formula: C26H22BrClN2OS2
• Molecular Weight: 557.97 g/mol
• Exact Mass: 556.00
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide
• SMILES: Br.COc1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cccc3ccccc23)cc1
• InChI: InChI=1S/C26H21ClN2OS2.BrH/c1-30-20-11-9-18(10-12-20)15-16-29-23(24-13-14-25(27)32-24)17-31-26(29)28-22-8-4-6-19-5-2-3-7-21(19)22;/h2-14,17H,15-16H2,1H3;1H/b28-26-
• InChIKey: LSCGEULRJLFJRD-QVLVYXDLSA-N
• XLogP: 8.15
• TPSA: 26.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.97
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide?

The IUPAC name of 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide (CID 17389216) is 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide.

What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide?

The canonical SMILES for 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide is Br.COc1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cccc3ccccc23)cc1.

What is the InChIKey of 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide?

The InChIKey is LSCGEULRJLFJRD-QVLVYXDLSA-N. The full InChI is InChI=1S/C26H21ClN2OS2.BrH/c1-30-20-11-9-18(10-12-20)15-16-29-23(24-13-14-25(27)32-24)17-31-26(29)28-22-8-4-6-19-5-2-3-7-21(19)22;/h2-14,17H,15-16H2,1H3;1H/b28-26-;.

What are the key properties of 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide?

4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 557.97 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chlorothiophen-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-N-naphthalen-1-yl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 17389216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).