(3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one

C20H23N5O3S — CID 9147420

About (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one

(3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one (PubChem CID 9147420) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one
• PubChem CID: 9147420
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one
• SMILES: CCN1C(=O)/C(=N/N=C\c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c2ccccc21
• InChI: InChI=1S/C20H23N5O3S/c1-4-24-18-8-6-5-7-16(18)19(20(24)26)22-21-11-17-13(2)23-25(14(17)3)15-9-10-29(27,28)12-15/h5-8,11,15H,4,9-10,12H2,1-3H3/b21-11-,22-19+/t15-/m0/s1
• InChIKey: XMJSHSPRHJFZEK-PUJWRKRCSA-N
• XLogP: 2.05
• TPSA: 96.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one?

The IUPAC name of (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one (CID 9147420) is (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one.

What is the SMILES notation for (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one?

The canonical SMILES for (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one is CCN1C(=O)/C(=N/N=C\c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c2ccccc21.

What is the InChIKey of (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one?

The InChIKey is XMJSHSPRHJFZEK-PUJWRKRCSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-24-18-8-6-5-7-16(18)19(20(24)26)22-21-11-17-13(2)23-25(14(17)3)15-9-10-29(27,28)12-15/h5-8,11,15H,4,9-10,12H2,1-3H3/b21-11-,22-19+/t15-/m0/s1.

What are the key properties of (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one?

(3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one has a molecular weight of 413.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one is sourced from PubChem (CID 9147420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).