2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide

C29H23N5O2S — CID 22978101

About 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide

2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide (PubChem CID 22978101) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
• PubChem CID: 22978101
• Molecular Formula: C29H23N5O2S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.16
• IUPAC Name: 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
• SMILES: Cc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C29H23N5O2S/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36)/b16-13+
• InChIKey: WCBQXQJSJCFSQB-DTQAZKPQSA-N
• XLogP: 5.66
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?

The IUPAC name of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide (CID 22978101) is 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide.

What is the SMILES notation for 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?

The canonical SMILES for 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide is Cc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?

The InChIKey is WCBQXQJSJCFSQB-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36)/b16-13+.

What are the key properties of 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide?

2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide has a molecular weight of 505.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide is sourced from PubChem (CID 22978101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).