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

C24H22N5O5S- — CID 6561219

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

2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 6561219) has the molecular formula C24H22N5O5S- and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

• Compound Name: 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate
• PubChem CID: 6561219
• Molecular Formula: C24H22N5O5S-
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate
• SMILES: COc1ccc(/C=N\N2C(=O)[C@H](CC(=O)[O-])S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C24H23N5O5S/c1-15-21(23(33)29(27(15)2)17-7-5-4-6-8-17)26-24-28(22(32)19(35-24)13-20(30)31)25-14-16-9-11-18(34-3)12-10-16/h4-12,14,19H,13H2,1-3H3,(H,30,31)/p-1/b25-14-,26-24-/t19-/m0/s1
• InChIKey: FYDMGUIMRPKKNA-UTIDNVGESA-M
• XLogP: 1.60
• TPSA: 121.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate?

The IUPAC name of 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 6561219) is 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate.

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

The canonical SMILES for 2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate is COc1ccc(/C=N\N2C(=O)[C@H](CC(=O)[O-])S/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.

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

The InChIKey is FYDMGUIMRPKKNA-UTIDNVGESA-M. The full InChI is InChI=1S/C24H23N5O5S/c1-15-21(23(33)29(27(15)2)17-7-5-4-6-8-17)26-24-28(22(32)19(35-24)13-20(30)31)25-14-16-9-11-18(34-3)12-10-16/h4-12,14,19H,13H2,1-3H3,(H,30,31)/p-1/b25-14-,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-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate?

2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 492.54 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 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-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 6561219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).