4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C25H27BrN4O3S2 — CID 23820462

About 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 23820462) has the molecular formula C25H27BrN4O3S2 and a molecular weight of 575.55 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23820462
• Molecular Formula: C25H27BrN4O3S2
• Molecular Weight: 575.55 g/mol
• Exact Mass: 574.07
• IUPAC Name: 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: O=S(=O)(c1ccc(/N=c2/scc(-c3ccc(Br)cc3)n2N=C2CCCCC2)cc1)N1CCOCC1
• InChI: InChI=1S/C25H27BrN4O3S2/c26-20-8-6-19(7-9-20)24-18-34-25(30(24)28-22-4-2-1-3-5-22)27-21-10-12-23(13-11-21)35(31,32)29-14-16-33-17-15-29/h6-13,18H,1-5,14-17H2/b27-25+
• InChIKey: XRYWUVMTPMMLCO-IMVLJIQESA-N
• XLogP: 5.40
• TPSA: 76.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 23820462) is 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(/N=c2/scc(-c3ccc(Br)cc3)n2N=C2CCCCC2)cc1)N1CCOCC1.

What is the InChIKey of 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is XRYWUVMTPMMLCO-IMVLJIQESA-N. The full InChI is InChI=1S/C25H27BrN4O3S2/c26-20-8-6-19(7-9-20)24-18-34-25(30(24)28-22-4-2-1-3-5-22)27-21-10-12-23(13-11-21)35(31,32)29-14-16-33-17-15-29/h6-13,18H,1-5,14-17H2/b27-25+.

What are the key properties of 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 575.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23820462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).