4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine

C26H22BrN3O2S2 — CID 170382464

About 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine

4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine (PubChem CID 170382464) has the molecular formula C26H22BrN3O2S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 170382464
• Molecular Formula: C26H22BrN3O2S2
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.03
• IUPAC Name: 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine
• SMILES: C/C(=N\Nc1nc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cs1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H22BrN3O2S2/c1-17(20-6-5-18-3-2-4-21(18)15-20)29-30-26-28-25(16-33-26)19-7-11-23(12-8-19)34(31,32)24-13-9-22(27)10-14-24/h5-16H,2-4H2,1H3,(H,28,30)/b29-17+
• InChIKey: GKEYWRYEXAVXBH-STBIYBPSSA-N
• XLogP: 6.73
• TPSA: 71.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine (CID 170382464) is 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine is C/C(=N\Nc1nc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cs1)c1ccc2c(c1)CCC2.

What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine?

The InChIKey is GKEYWRYEXAVXBH-STBIYBPSSA-N. The full InChI is InChI=1S/C26H22BrN3O2S2/c1-17(20-6-5-18-3-2-4-21(18)15-20)29-30-26-28-25(16-33-26)19-7-11-23(12-8-19)34(31,32)24-13-9-22(27)10-14-24/h5-16H,2-4H2,1H3,(H,28,30)/b29-17+.

What are the key properties of 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine?

4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine has a molecular weight of 552.52 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromophenyl)sulfonylphenyl]-N-[(E)-1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 170382464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).