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

C22H20BrN5O3S — CID 135933871

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

N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135933871) has the molecular formula C22H20BrN5O3S and a molecular weight of 514.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 135933871
• Molecular Formula: C22H20BrN5O3S
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.05
• IUPAC Name: N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1c(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C22H20BrN5O3S/c1-13-19(21(31)28(27(13)2)16-6-4-3-5-7-16)25-22-26-20(30)17(32-22)12-18(29)24-15-10-8-14(23)9-11-15/h3-11,17H,12H2,1-2H3,(H,24,29)(H,25,26,30)/t17-/m1/s1
• InChIKey: PYEVHISQASZXSS-QGZVFWFLSA-N
• XLogP: 3.49
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135933871) is N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1c(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is PYEVHISQASZXSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20BrN5O3S/c1-13-19(21(31)28(27(13)2)16-6-4-3-5-7-16)25-22-26-20(30)17(32-22)12-18(29)24-15-10-8-14(23)9-11-15/h3-11,17H,12H2,1-2H3,(H,24,29)(H,25,26,30)/t17-/m1/s1.

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

N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 514.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5R)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135933871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).