N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide

C27H30BrN5O3S — CID 98385648

About N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide

N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 98385648) has the molecular formula C27H30BrN5O3S and a molecular weight of 584.54 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 98385648
• Molecular Formula: C27H30BrN5O3S
• Molecular Weight: 584.54 g/mol
• Exact Mass: 583.13
• IUPAC Name: N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide
• SMILES: CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C27H30BrN5O3S/c1-5-9-17(2)32-25(35)22(16-23(34)29-20-14-12-19(28)13-15-20)37-27(32)30-24-18(3)31(4)33(26(24)36)21-10-7-6-8-11-21/h6-8,10-15,17,22H,5,9,16H2,1-4H3,(H,29,34)/b30-27-/t17-,22-/m0/s1
• InChIKey: PTHSNWWNEJNWCO-CDXKIXKWSA-N
• XLogP: 5.40
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
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 N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide (CID 98385648) is N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide is CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is PTHSNWWNEJNWCO-CDXKIXKWSA-N. The full InChI is InChI=1S/C27H30BrN5O3S/c1-5-9-17(2)32-25(35)22(16-23(34)29-20-14-12-19(28)13-15-20)37-27(32)30-24-18(3)31(4)33(26(24)36)21-10-7-6-8-11-21/h6-8,10-15,17,22H,5,9,16H2,1-4H3,(H,29,34)/b30-27-/t17-,22-/m0/s1.

What are the key properties of N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide?

N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 584.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-3-[(2S)-pentan-2-yl]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 98385648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).