2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol

C21H21Br2ClN2OS — CID 141234584

About 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol

2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol (PubChem CID 141234584) has the molecular formula C21H21Br2ClN2OS and a molecular weight of 544.74 g/mol. Its IUPAC name is 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol
• PubChem CID: 141234584
• Molecular Formula: C21H21Br2ClN2OS
• Molecular Weight: 544.74 g/mol
• Exact Mass: 541.94
• IUPAC Name: 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol
• SMILES: CC(C)(C)c1nc(NCc2cc(Br)cc(Br)c2O)sc1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C21H21Br2ClN2OS/c1-21(2,3)19-17(8-12-4-6-15(24)7-5-12)28-20(26-19)25-11-13-9-14(22)10-16(23)18(13)27/h4-7,9-10,27H,8,11H2,1-3H3,(H,25,26)
• InChIKey: XTLLJAYNLYEQRF-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 45.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol?

The IUPAC name of 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol (CID 141234584) is 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol.

What is the SMILES notation for 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol?

The canonical SMILES for 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol is CC(C)(C)c1nc(NCc2cc(Br)cc(Br)c2O)sc1Cc1ccc(Cl)cc1.

What is the InChIKey of 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol?

The InChIKey is XTLLJAYNLYEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2ClN2OS/c1-21(2,3)19-17(8-12-4-6-15(24)7-5-12)28-20(26-19)25-11-13-9-14(22)10-16(23)18(13)27/h4-7,9-10,27H,8,11H2,1-3H3,(H,25,26).

What are the key properties of 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol?

2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol has a molecular weight of 544.74 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 141234584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).