2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C24H23N5O6S — CID 136718484

About 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136718484) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 136718484
• Molecular Formula: C24H23N5O6S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: COc1cc(/C=N\N2C(=O)[C@H](CC(=O)O)S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
• InChI: InChI=1S/C24H23N5O6S/c1-14-21(23(34)29(27(14)2)16-7-5-4-6-8-16)26-24-28(22(33)19(36-24)12-20(31)32)25-13-15-9-10-17(30)18(11-15)35-3/h4-11,13,19,30H,12H2,1-3H3,(H,31,32)/b25-13-,26-24-/t19-/m0/s1
• InChIKey: DHVJKVYZGUXKPG-KEEKLILZSA-N
• XLogP: 2.64
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136718484) is 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N\N2C(=O)[C@H](CC(=O)O)S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.

What is the InChIKey of 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is DHVJKVYZGUXKPG-KEEKLILZSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-14-21(23(34)29(27(14)2)16-7-5-4-6-8-16)26-24-28(22(33)19(36-24)12-20(31)32)25-13-15-9-10-17(30)18(11-15)35-3/h4-11,13,19,30H,12H2,1-3H3,(H,31,32)/b25-13-,26-24-/t19-/m0/s1.

What are the key properties of 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 509.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136718484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).