4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H28BrN5OS — CID 23988202

About 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23988202) has the molecular formula C26H28BrN5OS and a molecular weight of 538.52 g/mol. Its IUPAC name is 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23988202
• Molecular Formula: C26H28BrN5OS
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.12
• IUPAC Name: 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CC(CC(C)C)=Nn1c(-c2ccccc2Br)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C26H28BrN5OS/c1-17(2)15-18(3)29-31-23(21-13-9-10-14-22(21)27)16-34-26(31)28-24-19(4)30(5)32(25(24)33)20-11-7-6-8-12-20/h6-14,16-17H,15H2,1-5H3/b28-26-,29-18?
• InChIKey: UPARVMRSXGMVPM-VDQDWRKZSA-N
• XLogP: 6.28
• TPSA: 56.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	6.28
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-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23988202) is 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC(CC(C)C)=Nn1c(-c2ccccc2Br)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is UPARVMRSXGMVPM-VDQDWRKZSA-N. The full InChI is InChI=1S/C26H28BrN5OS/c1-17(2)15-18(3)29-31-23(21-13-9-10-14-22(21)27)16-34-26(31)28-24-19(4)30(5)32(25(24)33)20-11-7-6-8-12-20/h6-14,16-17H,15H2,1-5H3/b28-26-,29-18?.

What are the key properties of 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 538.52 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-bromophenyl)-3-(4-methylpentan-2-ylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23988202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).