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

C31H24BrN5OS — CID 23799578

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

4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23799578) has the molecular formula C31H24BrN5OS and a molecular weight of 594.54 g/mol. Its IUPAC name is 4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23799578
• Molecular Formula: C31H24BrN5OS
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.09
• IUPAC Name: 4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3ccccc3Br)n2N=Cc2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C31H24BrN5OS/c1-21-29(30(38)37(35(21)2)24-14-4-3-5-15-24)34-31-36(28(20-39-31)26-17-8-9-18-27(26)32)33-19-23-13-10-12-22-11-6-7-16-25(22)23/h3-20H,1-2H3/b33-19?,34-31-
• InChIKey: ZZUJRMPXVMKWGB-SXKXXFSTSA-N
• XLogP: 7.04
• TPSA: 56.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	7.04
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-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23799578) is 4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccccc3Br)n2N=Cc2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is ZZUJRMPXVMKWGB-SXKXXFSTSA-N. The full InChI is InChI=1S/C31H24BrN5OS/c1-21-29(30(38)37(35(21)2)24-14-4-3-5-15-24)34-31-36(28(20-39-31)26-17-8-9-18-27(26)32)33-19-23-13-10-12-22-11-6-7-16-25(22)23/h3-20H,1-2H3/b33-19?,34-31-.

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

4-[[4-(2-bromophenyl)-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 594.54 g/mol, XLogP of 7.04, 5 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-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23799578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).